acetic acid methyl 1-(4-methoxy-3-{[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]methyl}phenyl)-1H,2H,3H,4H,4aH,9H,9aH-pyrido[3,4-b]indole-3-carboxylate

• ChemBase ID: 200662
• Molecular Formular: C31H32N4O6S
• Molecular Mass: 588.67398
• Monoisotopic Mass: 588.20425576
• SMILES: C12Nc3c(C1CC(NC2c1cc(c(cc1)OC)CSc1oc(nn1)c1ccccc1)C(=O)OC)cccc3.C(=O)(O)C
• Canonical SMILES: CC(=O)O.COC(=O)C1NC(c2ccc(c(c2)CSc2nnc(o2)c2ccccc2)OC)C2C(C1)c1ccccc1N2
• InChI: InChI=1S/C29H28N4O4S.C2H4O2/c1-35-24-13-12-18(14-19(24)16-38-29-33-32-27(37-29)17-8-4-3-5-9-17)25-26-21(15-23(31-25)28(34)36-2)20-10-6-7-11-22(20)30-26;1-2(3)4/h3-14,21,23,25-26,30-31H,15-16H2,1-2H3;1H3,(H,3,4)
• InChIKey: NDNYYPLFNIRBAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: acetic acid methyl 1-(4-methoxy-3-{[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]methyl}phenyl)-1H,2H,3H,4H,4aH,9H,9aH-pyrido[3,4-b]indole-3-carboxylate
• IUPAC Traditional name: acetic acid methyl 1-(4-methoxy-3-{[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]methyl}phenyl)-1H,2H,3H,4H,4aH,9H,9aH-pyrido[3,4-b]indole-3-carboxylate

Database IDs

• PubChem SID: 164256572
• PubChem CID: 44667491

CALCULATED PROPERTIES

• Acid pKa: 19.191666
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 4.170734
• LogD (pH = 7.4): 4.4689865
• Log P: 4.474491
• Molar Refractivity: 158.9622 cm^3
• Polarizability: 57.206276 Å^3
• Polar Surface Area: 98.51 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: CH3COOH
• Description: Diastereomers(1:1)
• Classification: Derivatives & analogs of Natural Compounds