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

• ChemBase ID: 204151
• Molecular Formular: C22H21N3O3
• Molecular Mass: 375.42044
• Monoisotopic Mass: 375.15829155
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1cc(OC)ccc1)C(=O)NCCCO
• Canonical SMILES: OCCCNC(=O)c1nc(c2cccc(c2)OC)c2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C22H21N3O3/c1-28-15-7-4-6-14(12-15)20-21-17(16-8-2-3-9-18(16)24-21)13-19(25-20)22(27)23-10-5-11-26/h2-4,6-9,12-13,24,26H,5,10-11H2,1H3,(H,23,27)
• InChIKey: JMQVJVSBQLWPHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260061
• PubChem CID: 5574689

CALCULATED PROPERTIES

• Acid pKa: 12.34631
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.5786378
• LogD (pH = 7.4): 2.5786378
• Log P: 2.5786421
• Molar Refractivity: 107.3035 cm^3
• Polarizability: 44.673756 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