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

• ChemBase ID: 225365
• Molecular Formular: C21H21N3O
• Molecular Mass: 331.41094
• Monoisotopic Mass: 331.16846231
• SMILES: c1(cn(c2c1cccc2)C)C(=O)Nc1c2c(n(cc2)C(C)C)ccc1
• Canonical SMILES: O=C(c1cn(c2c1cccc2)C)Nc1cccc2c1ccn2C(C)C
• InChI: InChI=1S/C21H21N3O/c1-14(2)24-12-11-16-18(8-6-10-20(16)24)22-21(25)17-13-23(3)19-9-5-4-7-15(17)19/h4-14H,1-3H3,(H,22,25)
• InChIKey: JYMFNQWQIPMTQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281275
• PubChem CID: 56763572

CALCULATED PROPERTIES

• Acid pKa: 11.080232
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.4833884
• LogD (pH = 7.4): 4.4833035
• Log P: 4.48339
• Molar Refractivity: 102.7253 cm^3
• Polarizability: 40.671238 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