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

• ChemBase ID: 193071
• Molecular Formular: C22H29N3O3
• Molecular Mass: 383.48396
• Monoisotopic Mass: 383.2208918
• SMILES: c12[C@](N(C(=O)NC3CCCCC3)CCc1c1c([nH]2)cccc1)(C(=O)OCC)C
• Canonical SMILES: CCOC(=O)[C@@]1(C)N(CCc2c1[nH]c1c2cccc1)C(=O)NC1CCCCC1
• InChI: InChI=1S/C22H29N3O3/c1-3-28-20(26)22(2)19-17(16-11-7-8-12-18(16)24-19)13-14-25(22)21(27)23-15-9-5-4-6-10-15/h7-8,11-12,15,24H,3-6,9-10,13-14H2,1-2H3,(H,23,27)/t22-/m0/s1
• InChIKey: QZACGQFQTAYJOP-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248981
• PubChem CID: 7082170

CALCULATED PROPERTIES

• Acid pKa: 14.801216
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.514997
• LogD (pH = 7.4): 3.514997
• Log P: 3.514997
• Molar Refractivity: 107.794 cm^3
• Polarizability: 42.955276 Å^3
• Polar Surface Area: 74.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds