1-(2H-1,3-benzodioxol-5-yl)-N-[2-(1H-indol-3-yl)ethyl]-9H-pyrido[3,4-b]indole-3-carboxamide

• ChemBase ID: 209005
• Molecular Formular: C29H22N4O3
• Molecular Mass: 474.50998
• Monoisotopic Mass: 474.16919058
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1cc2c(OCO2)cc1)C(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(c1nc(c2ccc3c(c2)OCO3)c2c(c1)c1ccccc1[nH]2)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C29H22N4O3/c34-29(30-12-11-18-15-31-22-7-3-1-5-19(18)22)24-14-21-20-6-2-4-8-23(20)32-28(21)27(33-24)17-9-10-25-26(13-17)36-16-35-25/h1-10,13-15,31-32H,11-12,16H2,(H,30,34)
• InChIKey: JZMDPSMFHVAFBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxol-5-yl)-N-[2-(1H-indol-3-yl)ethyl]-9H-pyrido[3,4-b]indole-3-carboxamide
• IUPAC Traditional name: 1-(2H-1,3-benzodioxol-5-yl)-N-[2-(1H-indol-3-yl)ethyl]-9H-pyrido[3,4-b]indole-3-carboxamide

Database IDs

• PubChem SID: 164264915
• PubChem CID: 5582561

CALCULATED PROPERTIES

• Acid pKa: 12.377072
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 5.10158
• LogD (pH = 7.4): 5.1015816
• Log P: 5.1015854
• Molar Refractivity: 135.9036 cm^3
• Polarizability: 57.022007 Å^3
• Polar Surface Area: 92.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds