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

• ChemBase ID: 209201
• Molecular Formular: C27H21N3O3
• Molecular Mass: 435.47394
• Monoisotopic Mass: 435.15829155
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1cc2c(OCO2)cc1)C(=O)NCc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)CNC(=O)c1nc(c2ccc3c(c2)OCO3)c2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C27H21N3O3/c1-16-6-8-17(9-7-16)14-28-27(31)22-13-20-19-4-2-3-5-21(19)29-26(20)25(30-22)18-10-11-23-24(12-18)33-15-32-23/h2-13,29H,14-15H2,1H3,(H,28,31)
• InChIKey: DQLURHZPBVNZPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164265111
• PubChem CID: 5578370

CALCULATED PROPERTIES

• Acid pKa: 12.373942
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 5.2275786
• LogD (pH = 7.4): 5.2275796
• Log P: 5.2275834
• Molar Refractivity: 125.1033 cm^3
• Polarizability: 51.69533 Å^3
• Polar Surface Area: 76.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds