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

• ChemBase ID: 190095
• Molecular Formular: C36H38N2O5
• Molecular Mass: 578.69732
• Monoisotopic Mass: 578.27807233
• SMILES: c12[nH]c3c(c1CCNC2c1cc(c(cc1)OC)COc1c(c(ccc1)C)C)cc(OCc1ccccc1)cc3.C(=O)(O)C
• Canonical SMILES: CC(=O)O.COc1ccc(cc1COc1cccc(c1C)C)C1NCCc2c1[nH]c1c2cc(cc1)OCc1ccccc1
• InChI: InChI=1S/C34H34N2O3.C2H4O2/c1-22-8-7-11-31(23(22)2)39-21-26-18-25(12-15-32(26)37-3)33-34-28(16-17-35-33)29-19-27(13-14-30(29)36-34)38-20-24-9-5-4-6-10-24;1-2(3)4/h4-15,18-19,33,35-36H,16-17,20-21H2,1-3H3;1H3,(H,3,4)
• InChIKey: PVUMZRKKCNYMAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246005
• PubChem CID: 52993675

CALCULATED PROPERTIES

• Acid pKa: 16.540352
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.739513
• LogD (pH = 7.4): 6.462071
• Log P: 7.3772616
• Molar Refractivity: 156.5596 cm^3
• Polarizability: 61.710423 Å^3
• Polar Surface Area: 55.51 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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