N-(2-chlorophenyl)-1H-indole-3-carboxamide

• ChemBase ID: 274689
• Molecular Formular: C15H11ClN2O
• Molecular Mass: 270.71364
• Monoisotopic Mass: 270.05599066
• SMILES: c1(C(=O)Nc2c(Cl)cccc2)c[nH]c2c1cccc2
• Canonical SMILES: Clc1ccccc1NC(=O)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C15H11ClN2O/c16-12-6-2-4-8-14(12)18-15(19)11-9-17-13-7-3-1-5-10(11)13/h1-9,17H,(H,18,19)
• InChIKey: OYUBLAUHKNUTEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-chlorophenyl)-1H-indole-3-carboxamide
• IUPAC Traditional name: N-(2-chlorophenyl)-1H-indole-3-carboxamide
• Synonyms: N-(2-chlorophenyl)-1H-indole-3-carboxamide

Database IDs

• CAS Number: 61788-27-0
• MDL Number: MFCD12478724
• PubChem SID: 164330599
• PubChem CID: 12375091

CALCULATED PROPERTIES

• Acid pKa: 10.537101
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 3.7679336
• LogD (pH = 7.4): 3.7676365
• Log P: 3.7679372
• Molar Refractivity: 77.4828 cm^3
• Polarizability: 30.030334 Å^3
• Polar Surface Area: 44.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 213 - 215°C
• Hydrophobicity(logP): 3.017

Product Information

• Purity: 95%; 95+%