N-[(2,4-dichlorophenyl)methyl]-1-(3,4-dimethoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide

• ChemBase ID: 206834
• Molecular Formular: C27H21Cl2N3O3
• Molecular Mass: 506.37994
• Monoisotopic Mass: 505.09599691
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1cc(c(cc1)OC)OC)C(=O)NCc1c(cc(cc1)Cl)Cl
• Canonical SMILES: COc1cc(ccc1OC)c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C27H21Cl2N3O3/c1-34-23-10-8-15(11-24(23)35-2)25-26-19(18-5-3-4-6-21(18)31-26)13-22(32-25)27(33)30-14-16-7-9-17(28)12-20(16)29/h3-13,31H,14H2,1-2H3,(H,30,33)
• InChIKey: STNOAQAZPFRAJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,4-dichlorophenyl)methyl]-1-(3,4-dimethoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide
• IUPAC Traditional name: N-[(2,4-dichlorophenyl)methyl]-1-(3,4-dimethoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide

Database IDs

• PubChem SID: 164262744
• PubChem CID: 5576631

CALCULATED PROPERTIES

• Acid pKa: 12.379318
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 5.98367
• LogD (pH = 7.4): 5.9836717
• Log P: 5.9836755
• Molar Refractivity: 136.8312 cm^3
• Polarizability: 56.147953 Å^3
• Polar Surface Area: 76.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds