3-(pyridine-3-carbonyl)-1H-indole

• ChemBase ID: 268005
• Molecular Formular: C14H10N2O
• Molecular Mass: 222.242
• Monoisotopic Mass: 222.07931295
• SMILES: c1(c[nH]c2c1cccc2)C(=O)c1cnccc1
• Canonical SMILES: O=C(c1c[nH]c2c1cccc2)c1cccnc1
• InChI: InChI=1S/C14H10N2O/c17-14(10-4-3-7-15-8-10)12-9-16-13-6-2-1-5-11(12)13/h1-9,16H
• InChIKey: YRXSFCQXFHXFGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyridine-3-carbonyl)-1H-indole
• IUPAC Traditional name: 3-(pyridine-3-carbonyl)-1H-indole
• Synonyms: 3-[(pyridin-3-yl)carbonyl]-1H-indole

Database IDs

• MDL Number: MFCD11211133
• PubChem SID: 164323915
• PubChem CID: 285748

CALCULATED PROPERTIES

• Acid pKa: 13.303538
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.307349
• LogD (pH = 7.4): 2.3136075
• Log P: 2.3136885
• Molar Refractivity: 65.5631 cm^3
• Polarizability: 26.341341 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 212 - 214°C
• Hydrophobicity(logP): 2.37

Product Information

• Purity: 95%