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

• ChemBase ID: 188441
• Molecular Formular: C30H34N2O5
• Molecular Mass: 502.60136
• Monoisotopic Mass: 502.2467722
• SMILES: c12[nH]c3c(c1CCNC2c1cc(c(cc1)OC)COc1c(c(ccc1)C)C)cc(cc3)OC.C(=O)(O)C
• Canonical SMILES: CC(=O)O.COc1ccc(cc1COc1cccc(c1C)C)C1NCCc2c1[nH]c1c2cc(cc1)OC
• InChI: InChI=1S/C28H30N2O3.C2H4O2/c1-17-6-5-7-25(18(17)2)33-16-20-14-19(8-11-26(20)32-4)27-28-22(12-13-29-27)23-15-21(31-3)9-10-24(23)30-28;1-2(3)4/h5-11,14-15,27,29-30H,12-13,16H2,1-4H3;1H3,(H,3,4)
• InChIKey: QUWBIFUKMYZLHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244351
• PubChem CID: 52993601

CALCULATED PROPERTIES

• Acid pKa: 16.555222
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.014359
• LogD (pH = 7.4): 4.7368035
• Log P: 5.6527886
• Molar Refractivity: 131.947 cm^3
• Polarizability: 52.082405 Å^3
• Polar Surface Area: 55.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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