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

• ChemBase ID: 225527
• Molecular Formular: C21H21N3O
• Molecular Mass: 331.41094
• Monoisotopic Mass: 331.16846231
• SMILES: n1(c2c(cc1)c(NC(=O)c1c3ccn(c3ccc1)C)ccc2)C(C)C
• Canonical SMILES: O=C(c1cccc2c1ccn2C)Nc1cccc2c1ccn2C(C)C
• InChI: InChI=1S/C21H21N3O/c1-14(2)24-13-11-17-18(7-5-9-20(17)24)22-21(25)16-6-4-8-19-15(16)10-12-23(19)3/h4-14H,1-3H3,(H,22,25)
• InChIKey: UDPYBVZYMAPJNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281437
• PubChem CID: 56763717

CALCULATED PROPERTIES

• Acid pKa: 11.166157
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.483389
• LogD (pH = 7.4): 4.483319
• Log P: 4.48339
• Molar Refractivity: 102.7253 cm^3
• Polarizability: 40.66823 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