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

• ChemBase ID: 187638
• Molecular Formular: C20H22N2O3
• Molecular Mass: 338.40028
• Monoisotopic Mass: 338.16304257
• SMILES: c12[nH]c3c(c1CCNC2c1c(OC)cccc1)cccc3.C(=O)(O)C
• Canonical SMILES: CC(=O)O.COc1ccccc1C1NCCc2c1[nH]c1c2cccc1
• InChI: InChI=1S/C18H18N2O.C2H4O2/c1-21-16-9-5-3-7-14(16)17-18-13(10-11-19-17)12-6-2-4-8-15(12)20-18;1-2(3)4/h2-9,17,19-20H,10-11H2,1H3;1H3,(H,3,4)
• InChIKey: VOFLREKNWHDXPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243548
• PubChem CID: 52993530

CALCULATED PROPERTIES

• Acid pKa: 16.277584
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.9677446
• LogD (pH = 7.4): 2.6767678
• Log P: 3.2168152
• Molar Refractivity: 84.3256 cm^3
• Polarizability: 33.962414 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