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

• ChemBase ID: 210648
• Molecular Formular: C26H29N3O4
• Molecular Mass: 447.52616
• Monoisotopic Mass: 447.21580642
• SMILES: c12c(nc(cc1c1c([nH]2)cccc1)C(=O)NCCCOC(C)C)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCCCOC(C)C)OC
• InChI: InChI=1S/C26H29N3O4/c1-16(2)33-13-7-12-27-26(30)22-15-19-18-8-5-6-9-21(18)28-24(19)25(29-22)20-14-17(31-3)10-11-23(20)32-4/h5-6,8-11,14-16,28H,7,12-13H2,1-4H3,(H,27,30)
• InChIKey: GWGVRSGTEMJMNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164266558
• PubChem CID: 5580103

CALCULATED PROPERTIES

• Acid pKa: 12.164646
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.8374794
• LogD (pH = 7.4): 3.8374739
• Log P: 3.8374803
• Molar Refractivity: 127.6853 cm^3
• Polarizability: 52.774464 Å^3
• Polar Surface Area: 85.47 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds