methyl (3S)-1-(2,5-dimethoxyphenyl)-2-{[2-(methoxycarbonyl)phenyl]carbamoyl}-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate

• ChemBase ID: 212746
• Molecular Formular: C30H29N3O7
• Molecular Mass: 543.56716
• Monoisotopic Mass: 543.20055028
• SMILES: N1(C(c2c(C[C@H]1C(=O)OC)c1c([nH]2)cccc1)c1c(ccc(c1)OC)OC)C(=O)Nc1c(C(=O)OC)cccc1
• Canonical SMILES: COc1ccc(c(c1)C1N(C(=O)Nc2ccccc2C(=O)OC)[C@@H](Cc2c1[nH]c1c2cccc1)C(=O)OC)OC
• InChI: InChI=1S/C30H29N3O7/c1-37-17-13-14-25(38-2)21(15-17)27-26-20(18-9-5-7-11-22(18)31-26)16-24(29(35)40-4)33(27)30(36)32-23-12-8-6-10-19(23)28(34)39-3/h5-15,24,27,31H,16H2,1-4H3,(H,32,36)/t24-,27?/m0/s1
• InChIKey: IYARIAGSNDUMRV-BXXZMZEQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (3S)-1-(2,5-dimethoxyphenyl)-2-{[2-(methoxycarbonyl)phenyl]carbamoyl}-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate
• IUPAC Traditional name: methyl (3S)-1-(2,5-dimethoxyphenyl)-2-{[2-(methoxycarbonyl)phenyl]carbamoyl}-1H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate

Database IDs

• PubChem SID: 164268656
• PubChem CID: 16404635

CALCULATED PROPERTIES

• Acid pKa: 11.685982
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 5.0660954
• LogD (pH = 7.4): 5.0660744
• Log P: 5.066096
• Molar Refractivity: 148.1108 cm^3
• Polarizability: 57.588802 Å^3
• Polar Surface Area: 119.19 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds