1-(4-chlorophenyl)-6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indole; acetic acid

• ChemBase ID: 187626
• Molecular Formular: C20H21ClN2O3
• Molecular Mass: 372.84534
• Monoisotopic Mass: 372.12407022
• SMILES: c12[nH]c3c(c1CCNC2c1ccc(cc1)Cl)cc(cc3)OC.C(=O)(O)C
• Canonical SMILES: CC(=O)O.COc1ccc2c(c1)c1CCNC(c1[nH]2)c1ccc(cc1)Cl
• InChI: InChI=1S/C18H17ClN2O.C2H4O2/c1-22-13-6-7-16-15(10-13)14-8-9-20-17(18(14)21-16)11-2-4-12(19)5-3-11;1-2(3)4/h2-7,10,17,20-21H,8-9H2,1H3;1H3,(H,3,4)
• InChIKey: VBAISSQNCUEBQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)-6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indole; acetic acid
• IUPAC Traditional name: 1-(4-chlorophenyl)-6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indole; acetic acid

Database IDs

• PubChem SID: 164243536
• PubChem CID: 52993529

CALCULATED PROPERTIES

• Acid pKa: 16.555225
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.1742966
• LogD (pH = 7.4): 2.8953366
• Log P: 3.82086
• Molar Refractivity: 89.1304 cm^3
• Polarizability: 35.759106 Å^3
• Polar Surface Area: 37.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: CH3COOH
• Classification: Derivatives & analogs of Natural Compounds