N-(3-hydroxypropyl)-1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide

• ChemBase ID: 208274
• Molecular Formular: C22H21N3O3
• Molecular Mass: 375.42044
• Monoisotopic Mass: 375.15829155
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1ccc(cc1)OC)C(=O)NCCCO
• Canonical SMILES: OCCCNC(=O)c1nc(c2ccc(cc2)OC)c2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C22H21N3O3/c1-28-15-9-7-14(8-10-15)20-21-17(16-5-2-3-6-18(16)24-21)13-19(25-20)22(27)23-11-4-12-26/h2-3,5-10,13,24,26H,4,11-12H2,1H3,(H,23,27)
• InChIKey: VRNNHHWDNGRAEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164264184
• PubChem CID: 5577886

CALCULATED PROPERTIES

• Acid pKa: 12.412959
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.5786355
• LogD (pH = 7.4): 2.5786383
• Log P: 2.5786421
• Molar Refractivity: 107.3035 cm^3
• Polarizability: 44.67038 Å^3
• Polar Surface Area: 87.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds