(1S)-2-(2-chloroacetyl)-1-methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-1-carboxylic acid

• ChemBase ID: 210796
• Molecular Formular: C15H15ClN2O3
• Molecular Mass: 306.7442
• Monoisotopic Mass: 306.07712003
• SMILES: c12[C@](N(C(=O)CCl)CCc1c1c([nH]2)cccc1)(C(=O)O)C
• Canonical SMILES: ClCC(=O)N1CCc2c([C@@]1(C)C(=O)O)[nH]c1c2cccc1
• InChI: InChI=1S/C15H15ClN2O3/c1-15(14(20)21)13-10(6-7-18(15)12(19)8-16)9-4-2-3-5-11(9)17-13/h2-5,17H,6-8H2,1H3,(H,20,21)/t15-/m0/s1
• InChIKey: SXJDKZJOZGOSBC-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-2-(2-chloroacetyl)-1-methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-1-carboxylic acid
• IUPAC Traditional name: (1S)-2-(2-chloroacetyl)-1-methyl-3H,4H,9H-pyrido[3,4-b]indole-1-carboxylic acid

Database IDs

• PubChem SID: 164266706
• PubChem CID: 6574945

CALCULATED PROPERTIES

• Acid pKa: 3.8946693
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.24940407
• LogD (pH = 7.4): -1.3560992
• Log P: 1.8602378
• Molar Refractivity: 78.4419 cm^3
• Polarizability: 31.24434 Å^3
• Polar Surface Area: 73.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds