ethyl (1S)-6-methoxy-2-{[2-(methoxycarbonyl)phenyl]carbamoyl}-1-methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-1-carboxylate

• ChemBase ID: 205588
• Molecular Formular: C25H27N3O6
• Molecular Mass: 465.49838
• Monoisotopic Mass: 465.1899856
• SMILES: c12[C@](N(C(=O)Nc3c(C(=O)OC)cccc3)CCc1c1c([nH]2)ccc(c1)OC)(C(=O)OCC)C
• Canonical SMILES: CCOC(=O)[C@@]1(C)N(CCc2c1[nH]c1c2cc(cc1)OC)C(=O)Nc1ccccc1C(=O)OC
• InChI: InChI=1S/C25H27N3O6/c1-5-34-23(30)25(2)21-16(18-14-15(32-3)10-11-20(18)26-21)12-13-28(25)24(31)27-19-9-7-6-8-17(19)22(29)33-4/h6-11,14,26H,5,12-13H2,1-4H3,(H,27,31)/t25-/m0/s1
• InChIKey: BRPAJOOMBBICLP-VWLOTQADSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (1S)-6-methoxy-2-{[2-(methoxycarbonyl)phenyl]carbamoyl}-1-methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-1-carboxylate
• IUPAC Traditional name: ethyl (1S)-6-methoxy-2-{[2-(methoxycarbonyl)phenyl]carbamoyl}-1-methyl-3H,4H,9H-pyrido[3,4-b]indole-1-carboxylate

Database IDs

• PubChem SID: 164261498
• PubChem CID: 16401411

CALCULATED PROPERTIES

• Acid pKa: 11.712273
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.2291
• LogD (pH = 7.4): 4.2290807
• Log P: 4.2291007
• Molar Refractivity: 126.8267 cm^3
• Polarizability: 49.167393 Å^3
• Polar Surface Area: 109.96 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds