1-methyl-N-[1-(propan-2-yl)-1H-indol-4-yl]-1H-indole-6-carboxamide

• ChemBase ID: 225482
• Molecular Formular: C21H21N3O
• Molecular Mass: 331.41094
• Monoisotopic Mass: 331.16846231
• SMILES: n1(c2c(cc1)c(NC(=O)c1cc3n(ccc3cc1)C)ccc2)C(C)C
• Canonical SMILES: O=C(c1ccc2c(c1)n(C)cc2)Nc1cccc2c1ccn2C(C)C
• InChI: InChI=1S/C21H21N3O/c1-14(2)24-12-10-17-18(5-4-6-19(17)24)22-21(25)16-8-7-15-9-11-23(3)20(15)13-16/h4-14H,1-3H3,(H,22,25)
• InChIKey: AQEPHHJBVNDUTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-N-[1-(propan-2-yl)-1H-indol-4-yl]-1H-indole-6-carboxamide
• IUPAC Traditional name: N-(1-isopropylindol-4-yl)-1-methylindole-6-carboxamide

Database IDs

• PubChem SID: 164281392
• PubChem CID: 56763677

CALCULATED PROPERTIES

• Acid pKa: 11.292168
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.483389
• LogD (pH = 7.4): 4.483337
• Log P: 4.48339
• Molar Refractivity: 102.7253 cm^3
• Polarizability: 40.666096 Å^3
• Polar Surface Area: 38.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds