N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-1H,2H,3H-benzo[e]indole-3-carboxamide

• ChemBase ID: 129349
• Molecular Formular: C25H28N4O2
• Molecular Mass: 416.51542
• Monoisotopic Mass: 416.22122616
• SMILES: O=C(N1c2ccc3c(cccc3)c2CC1)Nc1cc(c(OC)cc1)N1CCN(C)CC1
• Canonical SMILES: COc1ccc(cc1N1CCN(CC1)C)NC(=O)N1CCc2c1ccc1c2cccc1
• InChI: InChI=1S/C25H28N4O2/c1-27-13-15-28(16-14-27)23-17-19(8-10-24(23)31-2)26-25(30)29-12-11-21-20-6-4-3-5-18(20)7-9-22(21)29/h3-10,17H,11-16H2,1-2H3,(H,26,30)
• InChIKey: HNWBOBAUHUFDES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-1H,2H,3H-benzo[e]indole-3-carboxamide
• IUPAC Traditional name: N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-1H,2H-benzo[e]indole-3-carboxamide
• Synonyms: S32212

Database IDs

• PubChem SID: 162223643
• PubChem CID: 11384503
• Chemspider ID: 9559416
• Wikipedia Title: S32212

CALCULATED PROPERTIES

• Acid pKa: 12.018569
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.890851
• LogD (pH = 7.4): 3.496023
• Log P: 3.8095787
• Molar Refractivity: 125.8704 cm^3
• Polarizability: 48.22492 Å^3
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true