1H-indole-3-carbonyl chloride;hydrochloride

C9H7Cl2NO — CID 87937583

IUPAC1H-indole-3-carbonyl chloride;hydrochloride
SMILESCl.O=C(Cl)c1c[nH]c2ccccc12
InChIInChI=1S/C9H6ClNO.ClH/c10-9(12)7-5-11-8-4-2-1-3-6(7)8;/h1-5,11H;1H
InChIKeyNMRPBKTUZQIWIE-UHFFFAOYSA-N
MW216.07 g/mol
LogP2.97
Rot. Bonds1

About 1H-indole-3-carbonyl chloride;hydrochloride

1H-indole-3-carbonyl chloride;hydrochloride (PubChem CID 87937583) has the molecular formula C9H7Cl2NO and a molecular weight of 216.07 g/mol. Its IUPAC name is 1H-indole-3-carbonyl chloride;hydrochloride.

Molecular Properties

Compound Name1H-indole-3-carbonyl chloride;hydrochloride
PubChem CID87937583
Molecular FormulaC9H7Cl2NO
Molecular Weight216.07 g/mol
Exact Mass214.99
IUPAC Name1H-indole-3-carbonyl chloride;hydrochloride
SMILESCl.O=C(Cl)c1c[nH]c2ccccc12
InChIInChI=1S/C9H6ClNO.ClH/c10-9(12)7-5-11-8-4-2-1-3-6(7)8;/h1-5,11H;1H
InChIKeyNMRPBKTUZQIWIE-UHFFFAOYSA-N
XLogP2.97
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.07
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

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Related Compounds

(3E)-N-hydroxy-1H-indole-3-carboximidoyl chloride
CID 135474608
2,3-bis(1H-indol-3-yl)but-2-enedioic acid
CID 57224094
sodium 1H-indole-3-carboxylate
CID 23698293
ethane;1-(1H-indol-3-yl)propane-1,2-dione
CID 90885148
N-oxo-1H-indole-3-carboxamide
CID 88522766
1-(1H-indol-3-yl)prop-2-en-1-one
CID 15122794
2-bromo-1-(1H-indol-3-yl)ethanone
CID 11310936
2-fluoro-1-(1H-indol-3-yl)ethanone
CID 174847348
(2,6-dichlorophenyl)-(1H-indol-3-yl)methanone
CID 43339266
ethane;methyl 1H-indole-3-carboxylate
CID 143850313
cyclopropyl(1H-indol-3-yl)methanone
CID 965839
2-amino-2-hydroxy-1-(1H-indol-3-yl)ethanone
CID 147638405

Frequently Asked Questions

What is the IUPAC name of 1H-indole-3-carbonyl chloride;hydrochloride?
The IUPAC name of 1H-indole-3-carbonyl chloride;hydrochloride (CID 87937583) is 1H-indole-3-carbonyl chloride;hydrochloride.
What is the SMILES notation for 1H-indole-3-carbonyl chloride;hydrochloride?
The canonical SMILES for 1H-indole-3-carbonyl chloride;hydrochloride is Cl.O=C(Cl)c1c[nH]c2ccccc12.
What is the InChIKey of 1H-indole-3-carbonyl chloride;hydrochloride?
The InChIKey is NMRPBKTUZQIWIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClNO.ClH/c10-9(12)7-5-11-8-4-2-1-3-6(7)8;/h1-5,11H;1H.
What are the key properties of 1H-indole-3-carbonyl chloride;hydrochloride?
1H-indole-3-carbonyl chloride;hydrochloride has a molecular weight of 216.07 g/mol, XLogP of 2.97, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-indole-3-carbonyl chloride;hydrochloride is sourced from PubChem (CID 87937583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).