N-[1-(propan-2-yl)-1H-indol-4-yl]pyridine-3-carboxamide

• ChemBase ID: 228200
• Molecular Formular: C17H17N3O
• Molecular Mass: 279.33638
• Monoisotopic Mass: 279.13716218
• SMILES: n1(c2c(cc1)c(NC(=O)c1cnccc1)ccc2)C(C)C
• Canonical SMILES: O=C(c1cccnc1)Nc1cccc2c1ccn2C(C)C
• InChI: InChI=1S/C17H17N3O/c1-12(2)20-10-8-14-15(6-3-7-16(14)20)19-17(21)13-5-4-9-18-11-13/h3-12H,1-2H3,(H,19,21)
• InChIKey: LBCCBMFNUPFPTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(propan-2-yl)-1H-indol-4-yl]pyridine-3-carboxamide
• IUPAC Traditional name: N-(1-isopropylindol-4-yl)pyridine-3-carboxamide

Database IDs

• PubChem SID: 164284110
• PubChem CID: 71755315

CALCULATED PROPERTIES

• Acid pKa: 10.881779
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9393363
• LogD (pH = 7.4): 2.9430933
• Log P: 2.9432793
• Molar Refractivity: 84.5852 cm^3
• Polarizability: 32.71897 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds