1-(2,5-dimethoxyphenyl)-N-propyl-9H-pyrido[3,4-b]indole-3-carboxamide

• ChemBase ID: 210937
• Molecular Formular: C23H23N3O3
• Molecular Mass: 389.44702
• Monoisotopic Mass: 389.17394161
• SMILES: c12c(nc(cc1c1c([nH]2)cccc1)C(=O)NCCC)c1c(ccc(c1)OC)OC
• Canonical SMILES: CCCNC(=O)c1nc(c2cc(OC)ccc2OC)c2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C23H23N3O3/c1-4-11-24-23(27)19-13-16-15-7-5-6-8-18(15)25-21(16)22(26-19)17-12-14(28-2)9-10-20(17)29-3/h5-10,12-13,25H,4,11H2,1-3H3,(H,24,27)
• InChIKey: UBQNUZRKAXYEEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,5-dimethoxyphenyl)-N-propyl-9H-pyrido[3,4-b]indole-3-carboxamide
• IUPAC Traditional name: 1-(2,5-dimethoxyphenyl)-N-propyl-9H-pyrido[3,4-b]indole-3-carboxamide

Database IDs

• PubChem SID: 164266847
• PubChem CID: 5580299

CALCULATED PROPERTIES

• Acid pKa: 12.164702
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.9304426
• LogD (pH = 7.4): 3.9304368
• Log P: 3.9304435
• Molar Refractivity: 111.8816 cm^3
• Polarizability: 46.584114 Å^3
• Polar Surface Area: 76.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds