2-chloro-N-(2,3-dihydro-1H-inden-2-yl)pyridine-3-carboxamide

• ChemBase ID: 82983
• Molecular Formular: C15H13ClN2O
• Molecular Mass: 272.72952
• Monoisotopic Mass: 272.07164073
• SMILES: N(C1Cc2c(cccc2)C1)C(=O)c1cccnc1Cl
• Canonical SMILES: O=C(c1cccnc1Cl)NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C15H13ClN2O/c16-14-13(6-3-7-17-14)15(19)18-12-8-10-4-1-2-5-11(10)9-12/h1-7,12H,8-9H2,(H,18,19)
• InChIKey: VJWGFYRZOMFYFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(2,3-dihydro-1H-inden-2-yl)pyridine-3-carboxamide
• IUPAC Traditional name: 2-chloro-N-(2,3-dihydro-1H-inden-2-yl)pyridine-3-carboxamide
• Synonyms: 2-chloro-N-(2,3-dihydro-1H-inden-2-yl)nicotinamide

Database IDs

• MDL Number: MFCD01570672
• PubChem SID: 162070102
• PubChem CID: 2779410

CALCULATED PROPERTIES

• Acid pKa: 12.7340355
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7669
• LogD (pH = 7.4): 2.7668996
• Log P: 2.7669015
• Molar Refractivity: 76.0897 cm^3
• Polarizability: 28.597614 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true