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

• ChemBase ID: 209167
• Molecular Formular: C26H18ClN3O3
• Molecular Mass: 455.89242
• Monoisotopic Mass: 455.10366913
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1cc2c(OCO2)cc1)C(=O)NCc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CNC(=O)c1nc(c2ccc3c(c2)OCO3)c2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C26H18ClN3O3/c27-17-8-5-15(6-9-17)13-28-26(31)21-12-19-18-3-1-2-4-20(18)29-25(19)24(30-21)16-7-10-22-23(11-16)33-14-32-22/h1-12,29H,13-14H2,(H,28,31)
• InChIKey: HKWJUJBOZCVYRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164265077
• PubChem CID: 5578351

CALCULATED PROPERTIES

• Acid pKa: 12.373928
• 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: 51.729046 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