6-(2-chloroethoxy)-1H-indole

This is a physical chemical entity[CHEBI_24431] associated with a molecule[CHEBI_25367]. The molecule[CHEBI_25367] can be described by the following structural desciptors[cheminf_000085]: InChI descriptor[cheminf_000113]: InChI=1S/C10H10ClNO/c11-4-6-13-9-2-1-8-3-5-12-10(8)7-9/h1-3,5,7,12H,4,6H2, and canonical SMILES descriptor[cheminf_000007]: ClCCOc1ccc2c(c1)[nH]cc2, and by the IUPAC name[cheminf_000107]: . The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]: The physical chemical entity[CHEBI_24431] has the following Sample ID as registered in the research data repository chemotion (www.chemotion-repository.net, https://doi.org/10.25504/FAIRsharing.iagXcR): CRS-34689 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]: Melting point descriptor[CHEMINF_000256]: 106.8 (°C) Boiling point descriptor[CHEMINF_000257]: Refractive index descriptor[CHEMINF_000253]: The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]: CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR) CHMO:0000630 | infrared absorption spectroscopy (IR) CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR) CHMO:0000470 | mass spectrometry (MS) CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT) CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT) CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) CHMO:0001148 | 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) CHMO:0001150 | 1H--1H correlation spectroscopy (1H-1H COSY) The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID: Used ontologies: CHEBI - Chemical Entities of Biological Interest CHEMINF - chemical information ontology (information entities about chemical entities) CHMO - Chemical Methods Ontology OBI - Ontology for Biomedical Investigations

本数据集关联的物理化学实体（physical chemical entity）[CHEBI_24431] 与某分子（molecule）[CHEBI_25367] 相关联。该分子[CHEBI_25367] 可通过以下结构描述符（structural descriptors）进行表征：InChI描述符（InChI descriptor）[cheminf_000113]：InChI=1S/C10H10ClNO/c11-4-6-13-9-2-1-8-3-5-12-10(8)7-9/h1-3,5,7,12H,4,6H2，以及标准SMILES描述符（canonical SMILES descriptor）[cheminf_000007]：ClCCOc1ccc2c(c1)[nH]cc2，同时可通过IUPAC命名（IUPAC name）[cheminf_000107]：。
该物理化学实体[CHEBI_24431] 含有溶剂组分（component solvent）[CHEBI_46787]，其标准SMILES描述符[cheminf_000007]为：。
该物理化学实体[CHEBI_24431] 在科研数据仓储chemotion（www.chemotion-repository.net，https://doi.org/10.25504/FAIRsharing.iagXcR）中登记的样本编号为：CRS-34689。
该物理化学实体[CHEBI_24431] 可通过以下物理描述符[CHEMINF_000025]进行表征：熔点描述符（Melting point descriptor）[CHEMINF_000256]：106.8 ℃；沸点描述符（Boiling point descriptor）[CHEMINF_000257]：；折射率描述符（Refractive index descriptor）[CHEMINF_000253]：。
该物理化学实体[CHEBI_24431] 还可通过以下检测实验（assays）[OBI:0000070][CHMO:0001133]表征：
CHMO:0000595 | 碳-13核磁共振波谱法（13C nuclear magnetic resonance spectroscopy, 13C NMR）
CHMO:0000630 | 红外吸收光谱法（infrared absorption spectroscopy, IR）
CHMO:0000593 | 氢-1核磁共振波谱法（1H nuclear magnetic resonance spectroscopy, 1H NMR）
CHMO:0000470 | 质谱法（mass spectrometry, MS）
CHMO:0000596 | 无畸变极化转移增强技术（distortionless enhancement with polarization transfer, DEPT）
CHMO:0000596 | 无畸变极化转移增强技术（DEPT）
CHMO:0001146 | 氢-1与碳-13异核单量子相干谱（1H--13C heteronuclear single quantum coherence, 1H-13C HSQC）
CHMO:0001148 | 氢-1与碳-13异核多键相干谱（1H--13C heteronuclear multiple bond coherence, 13C-1H HMBC）
CHMO:0001150 | 氢-1同核相关谱（1H--1H correlation spectroscopy, 1H-1H COSY）
该物理化学实体[CHEBI_24431] 已被存入卡尔斯鲁厄理工学院（Karlsruhe Institute of Technology, KIT）的分子档案库（Molecule Archive），对应样本编号为：
所用本体包括：
CHEBI：生物感兴趣化学实体本体（Chemical Entities of Biological Interest）
CHEMINF：化学信息本体（针对化学实体的信息实体）
CHMO：化学方法本体
OBI：生物调查本体