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

• ChemBase ID: 209718
• Molecular Formular: C26H18ClN3O3
• Molecular Mass: 455.89242
• Monoisotopic Mass: 455.10366913
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1cc2c(OCO2)cc1)C(=O)NCc1c(Cl)cccc1
• Canonical SMILES: O=C(c1nc(c2ccc3c(c2)OCO3)c2c(c1)c1ccccc1[nH]2)NCc1ccccc1Cl
• InChI: InChI=1S/C26H18ClN3O3/c27-19-7-3-1-5-16(19)13-28-26(31)21-12-18-17-6-2-4-8-20(17)29-25(18)24(30-21)15-9-10-22-23(11-15)33-14-32-22/h1-12,29H,13-14H2,(H,28,31)
• InChIKey: OARASTMOPKBLEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164265628
• PubChem CID: 5578685

CALCULATED PROPERTIES

• Acid pKa: 12.37386
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 5.3182015
• LogD (pH = 7.4): 5.318203
• Log P: 5.318207
• Molar Refractivity: 124.8669 cm^3
• Polarizability: 51.733807 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