N-(3-phenylpropyl)-1-(3,4,5-trimethoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide

• ChemBase ID: 206685
• Molecular Formular: C30H29N3O4
• Molecular Mass: 495.56896
• Monoisotopic Mass: 495.21580642
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1cc(c(c(c1)OC)OC)OC)C(=O)NCCCc1ccccc1
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCCCc1ccccc1
• InChI: InChI=1S/C30H29N3O4/c1-35-25-16-20(17-26(36-2)29(25)37-3)27-28-22(21-13-7-8-14-23(21)32-28)18-24(33-27)30(34)31-15-9-12-19-10-5-4-6-11-19/h4-8,10-11,13-14,16-18,32H,9,12,15H2,1-3H3,(H,31,34)
• InChIKey: FDOFAYVOUJPJKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-phenylpropyl)-1-(3,4,5-trimethoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide
• IUPAC Traditional name: N-(3-phenylpropyl)-1-(3,4,5-trimethoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide

Database IDs

• PubChem SID: 164262595
• PubChem CID: 5576521

CALCULATED PROPERTIES

• Acid pKa: 12.352472
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 5.3511405
• LogD (pH = 7.4): 5.3511405
• Log P: 5.351145
• Molar Refractivity: 143.0408 cm^3
• Polarizability: 58.696377 Å^3
• Polar Surface Area: 85.47 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds