9-{2-hydroxy-3-[(4-methylphenyl)amino]propyl}-2-methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-one

• ChemBase ID: 193567
• Molecular Formular: C22H25N3O2
• Molecular Mass: 363.4528
• Monoisotopic Mass: 363.19467706
• SMILES: c12n(c3c(c1CCN(C2=O)C)cccc3)CC(CNc1ccc(cc1)C)O
• Canonical SMILES: OC(Cn1c2ccccc2c2c1C(=O)N(C)CC2)CNc1ccc(cc1)C
• InChI: InChI=1S/C22H25N3O2/c1-15-7-9-16(10-8-15)23-13-17(26)14-25-20-6-4-3-5-18(20)19-11-12-24(2)22(27)21(19)25/h3-10,17,23,26H,11-14H2,1-2H3
• InChIKey: QMOPPRLBZQJQQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-{2-hydroxy-3-[(4-methylphenyl)amino]propyl}-2-methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-one
• IUPAC Traditional name: 9-{2-hydroxy-3-[(4-methylphenyl)amino]propyl}-2-methyl-3H,4H-pyrido[3,4-b]indol-1-one

Database IDs

• PubChem SID: 164249477
• PubChem CID: 3743062

CALCULATED PROPERTIES

• Acid pKa: 14.409931
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6627502
• LogD (pH = 7.4): 2.710507
• Log P: 2.7111514
• Molar Refractivity: 109.3866 cm^3
• Polarizability: 41.740826 Å^3
• Polar Surface Area: 57.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds