ethyl (1S)-2-(benzylcarbamoyl)-4-(2-ethoxy-3-methoxyphenyl)-1-methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-1-carboxylate

• ChemBase ID: 210395
• Molecular Formular: C32H35N3O5
• Molecular Mass: 541.6374
• Monoisotopic Mass: 541.25767124
• SMILES: [C@@]1(c2c(C(CN1C(=O)NCc1ccccc1)c1c(c(OC)ccc1)OCC)c1c([nH]2)cccc1)(C(=O)OCC)C
• Canonical SMILES: CCOC(=O)[C@@]1(C)N(CC(c2c1[nH]c1c2cccc1)c1cccc(c1OCC)OC)C(=O)NCc1ccccc1
• InChI: InChI=1S/C32H35N3O5/c1-5-39-28-22(16-12-18-26(28)38-4)24-20-35(31(37)33-19-21-13-8-7-9-14-21)32(3,30(36)40-6-2)29-27(24)23-15-10-11-17-25(23)34-29/h7-18,24,34H,5-6,19-20H2,1-4H3,(H,33,37)/t24?,32-/m0/s1
• InChIKey: OMULXKXGDLNDQT-TWAVRPEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (1S)-2-(benzylcarbamoyl)-4-(2-ethoxy-3-methoxyphenyl)-1-methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-1-carboxylate
• IUPAC Traditional name: ethyl (1S)-2-(benzylcarbamoyl)-4-(2-ethoxy-3-methoxyphenyl)-1-methyl-3H,4H,9H-pyrido[3,4-b]indole-1-carboxylate

Database IDs

• PubChem SID: 164266305
• PubChem CID: 16403273

CALCULATED PROPERTIES

• Acid pKa: 14.608023
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.980442
• LogD (pH = 7.4): 4.980442
• Log P: 4.980442
• Molar Refractivity: 153.634 cm^3
• Polarizability: 60.54207 Å^3
• Polar Surface Area: 92.89 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds