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

• ChemBase ID: 187844
• Molecular Formular: C34H31Br3N2O5
• Molecular Mass: 787.33234
• Monoisotopic Mass: 783.9783081
• SMILES: c12[nH]c3c(c1CCNC2c1cc(COc2c(cc(cc2Br)Br)Br)c(cc1)OC)cc(OCc1ccccc1)cc3.C(=O)(O)C
• Canonical SMILES: CC(=O)O.COc1ccc(cc1COc1c(Br)cc(cc1Br)Br)C1NCCc2c1[nH]c1c2cc(cc1)OCc1ccccc1
• InChI: InChI=1S/C32H27Br3N2O3.C2H4O2/c1-38-29-10-7-20(13-21(29)18-40-32-26(34)14-22(33)15-27(32)35)30-31-24(11-12-36-30)25-16-23(8-9-28(25)37-31)39-17-19-5-3-2-4-6-19;1-2(3)4/h2-10,13-16,30,36-37H,11-12,17-18H2,1H3;1H3,(H,3,4)
• InChIKey: RWQWDGMQQCGPQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243754
• PubChem CID: 52993554

CALCULATED PROPERTIES

• Acid pKa: 16.540352
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 6.0189295
• LogD (pH = 7.4): 7.7414875
• Log P: 8.656677
• Molar Refractivity: 169.3456 cm^3
• Polarizability: 66.297615 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