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

• ChemBase ID: 192384
• Molecular Formular: C17H19ClN2O3
• Molecular Mass: 334.79736
• Monoisotopic Mass: 334.10842016
• SMILES: c12[C@](N(C(=O)CCl)CCc1c1c([nH]2)cccc1)(C(=O)OCC)C
• Canonical SMILES: CCOC(=O)[C@@]1(C)N(CCc2c1[nH]c1c2cccc1)C(=O)CCl
• InChI: InChI=1S/C17H19ClN2O3/c1-3-23-16(22)17(2)15-12(8-9-20(17)14(21)10-18)11-6-4-5-7-13(11)19-15/h4-7,19H,3,8-10H2,1-2H3/t17-/m0/s1
• InChIKey: GGWKIVZOKZBRKM-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248294
• PubChem CID: 6545280

CALCULATED PROPERTIES

• Acid pKa: 14.979963
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3629398
• LogD (pH = 7.4): 2.3629398
• Log P: 2.3629398
• Molar Refractivity: 87.9596 cm^3
• Polarizability: 35.16663 Å^3
• Polar Surface Area: 62.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds