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

• ChemBase ID: 187890
• Molecular Formular: C21H24N2O4
• Molecular Mass: 368.42626
• Monoisotopic Mass: 368.17360726
• SMILES: c12[nH]c3c(c1CCNC2c1ccc(cc1)OC)cc(cc3)OC.C(=O)(O)C
• Canonical SMILES: CC(=O)O.COc1ccc(cc1)C1NCCc2c1[nH]c1c2cc(cc1)OC
• InChI: InChI=1S/C19H20N2O2.C2H4O2/c1-22-13-5-3-12(4-6-13)18-19-15(9-10-20-18)16-11-14(23-2)7-8-17(16)21-19;1-2(3)4/h3-8,11,18,20-21H,9-10H2,1-2H3;1H3,(H,3,4)
• InChIKey: JOWAHLBDSDVVRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243800
• PubChem CID: 52993556

CALCULATED PROPERTIES

• Acid pKa: 16.555225
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.37494013
• LogD (pH = 7.4): 2.0883026
• Log P: 3.059144
• Molar Refractivity: 90.7888 cm^3
• Polarizability: 36.436703 Å^3
• Polar Surface Area: 46.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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