1-(3,4,5-trimethoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole; acetic acid

• ChemBase ID: 188121
• Molecular Formular: C22H26N2O5
• Molecular Mass: 398.45224
• Monoisotopic Mass: 398.18417194
• SMILES: c12[nH]c3c(c1CCNC2c1cc(c(c(c1)OC)OC)OC)cccc3.C(=O)(O)C
• Canonical SMILES: CC(=O)O.COc1cc(cc(c1OC)OC)C1NCCc2c1[nH]c1c2cccc1
• InChI: InChI=1S/C20H22N2O3.C2H4O2/c1-23-16-10-12(11-17(24-2)20(16)25-3)18-19-14(8-9-21-18)13-6-4-5-7-15(13)22-19;1-2(3)4/h4-7,10-11,18,21-22H,8-9H2,1-3H3;1H3,(H,3,4)
• InChIKey: PFTYEEXULPPHDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4,5-trimethoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole; acetic acid
• IUPAC Traditional name: 1-(3,4,5-trimethoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole; acetic acid

Database IDs

• PubChem SID: 164244031
• PubChem CID: 52993572

CALCULATED PROPERTIES

• Acid pKa: 16.279556
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.45922267
• LogD (pH = 7.4): 2.1926126
• Log P: 2.9014726
• Molar Refractivity: 97.252 cm^3
• Polarizability: 38.93202 Å^3
• Polar Surface Area: 55.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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