1-(pyridin-1-ium-3-ylmethyl)indole-2-carboxylic acid chloride

C15H13ClN2O2 — CID 110193090

IUPAC1-(pyridin-1-ium-3-ylmethyl)indole-2-carboxylic acid chloride
SMILESO=C(O)c1cc2ccccc2n1Cc1ccc[nH+]c1.[Cl-]
InChIInChI=1S/C15H12N2O2.ClH/c18-15(19)14-8-12-5-1-2-6-13(12)17(14)10-11-4-3-7-16-9-11;/h1-9H,10H2,(H,18,19);1H
InChIKeyXEHYPSXGIUGSKU-UHFFFAOYSA-N
MW288.73 g/mol
LogP-0.79
Rot. Bonds3

About 1-(pyridin-1-ium-3-ylmethyl)indole-2-carboxylic acid chloride

1-(pyridin-1-ium-3-ylmethyl)indole-2-carboxylic acid chloride (PubChem CID 110193090) has the molecular formula C15H13ClN2O2 and a molecular weight of 288.73 g/mol. Its IUPAC name is 1-(pyridin-1-ium-3-ylmethyl)indole-2-carboxylic acid chloride.

Molecular Properties

Compound Name1-(pyridin-1-ium-3-ylmethyl)indole-2-carboxylic acid chloride
PubChem CID110193090
Molecular FormulaC15H13ClN2O2
Molecular Weight288.73 g/mol
Exact Mass288.07
IUPAC Name1-(pyridin-1-ium-3-ylmethyl)indole-2-carboxylic acid chloride
SMILESO=C(O)c1cc2ccccc2n1Cc1ccc[nH+]c1.[Cl-]
InChIInChI=1S/C15H12N2O2.ClH/c18-15(19)14-8-12-5-1-2-6-13(12)17(14)10-11-4-3-7-16-9-11;/h1-9H,10H2,(H,18,19);1H
InChIKeyXEHYPSXGIUGSKU-UHFFFAOYSA-N
XLogP-0.79
TPSA56.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.73
LogP ≤ 5-0.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-(pyridin-1-ium-3-ylmethyl)indole-2-carboxylic acid chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(pyridin-1-ium-3-ylmethyl)indole-2-carboxylic acid chloride?
The IUPAC name of 1-(pyridin-1-ium-3-ylmethyl)indole-2-carboxylic acid chloride (CID 110193090) is 1-(pyridin-1-ium-3-ylmethyl)indole-2-carboxylic acid chloride.
What is the SMILES notation for 1-(pyridin-1-ium-3-ylmethyl)indole-2-carboxylic acid chloride?
The canonical SMILES for 1-(pyridin-1-ium-3-ylmethyl)indole-2-carboxylic acid chloride is O=C(O)c1cc2ccccc2n1Cc1ccc[nH+]c1.[Cl-].
What is the InChIKey of 1-(pyridin-1-ium-3-ylmethyl)indole-2-carboxylic acid chloride?
The InChIKey is XEHYPSXGIUGSKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O2.ClH/c18-15(19)14-8-12-5-1-2-6-13(12)17(14)10-11-4-3-7-16-9-11;/h1-9H,10H2,(H,18,19);1H.
What are the key properties of 1-(pyridin-1-ium-3-ylmethyl)indole-2-carboxylic acid chloride?
1-(pyridin-1-ium-3-ylmethyl)indole-2-carboxylic acid chloride has a molecular weight of 288.73 g/mol, XLogP of -0.79, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(pyridin-1-ium-3-ylmethyl)indole-2-carboxylic acid chloride is sourced from PubChem (CID 110193090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).