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

• ChemBase ID: 197673
• Molecular Formular: C21H19N3O5
• Molecular Mass: 393.39266
• Monoisotopic Mass: 393.13247072
• SMILES: c12c(C[C@H](N(C1c1cc([N+](=O)[O-])ccc1)C(=O)C)C(=O)OC)c1c([nH]2)cccc1
• Canonical SMILES: COC(=O)[C@@H]1Cc2c(C(N1C(=O)C)c1cccc(c1)[N+](=O)[O-])[nH]c1c2cccc1
• InChI: InChI=1S/C21H19N3O5/c1-12(25)23-18(21(26)29-2)11-16-15-8-3-4-9-17(15)22-19(16)20(23)13-6-5-7-14(10-13)24(27)28/h3-10,18,20,22H,11H2,1-2H3/t18-,20?/m0/s1
• InChIKey: KESMRDQTEMEIAJ-LROBGIAVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253583
• PubChem CID: 16399015

CALCULATED PROPERTIES

• Acid pKa: 15.169584
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7602465
• LogD (pH = 7.4): 2.7602465
• Log P: 2.7602465
• Molar Refractivity: 105.352 cm^3
• Polarizability: 41.11437 Å^3
• Polar Surface Area: 108.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds