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

• ChemBase ID: 187927
• Molecular Formular: C34H33BrN2O5
• Molecular Mass: 629.54022
• Monoisotopic Mass: 628.15728417
• SMILES: c12[nH]c3c(c1CCNC2c1cc(c(cc1)OC)COc1ccc(Br)cc1)cc(OCc1ccccc1)cc3.C(=O)(O)C
• Canonical SMILES: CC(=O)O.COc1ccc(cc1COc1ccc(cc1)Br)C1NCCc2c1[nH]c1c2cc(cc1)OCc1ccccc1
• InChI: InChI=1S/C32H29BrN2O3.C2H4O2/c1-36-30-14-7-22(17-23(30)20-38-25-10-8-24(33)9-11-25)31-32-27(15-16-34-31)28-18-26(12-13-29(28)35-32)37-19-21-5-3-2-4-6-21;1-2(3)4/h2-14,17-18,31,34-35H,15-16,19-20H2,1H3;1H3,(H,3,4)
• InChIKey: RTGQDMMNTDIDHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243837
• PubChem CID: 52993559

CALCULATED PROPERTIES

• Acid pKa: 16.540352
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.4814224
• LogD (pH = 7.4): 6.2039804
• Log P: 7.1191716
• Molar Refractivity: 154.1 cm^3
• Polarizability: 60.733917 Å^3
• Polar Surface Area: 55.51 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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