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

• ChemBase ID: 205140
• Molecular Formular: C28H32N4O5
• Molecular Mass: 504.57748
• Monoisotopic Mass: 504.23727014
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1cc(c(c(c1)OC)OC)OC)C(=O)NCCCN1CCOCC1
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCCCN1CCOCC1
• InChI: InChI=1S/C28H32N4O5/c1-34-23-15-18(16-24(35-2)27(23)36-3)25-26-20(19-7-4-5-8-21(19)30-26)17-22(31-25)28(33)29-9-6-10-32-11-13-37-14-12-32/h4-5,7-8,15-17,30H,6,9-14H2,1-3H3,(H,29,33)
• InChIKey: KVMNHGNOKFWQAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261050
• PubChem CID: 5575630

CALCULATED PROPERTIES

• Acid pKa: 12.352453
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.2911445
• LogD (pH = 7.4): 2.6214101
• Log P: 2.7535458
• Molar Refractivity: 141.0312 cm^3
• Polarizability: 57.89522 Å^3
• Polar Surface Area: 97.94 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds