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

• ChemBase ID: 190016
• Molecular Formular: C17H19ClN2O3
• Molecular Mass: 334.79736
• Monoisotopic Mass: 334.10842016
• SMILES: c12c(C[C@H](N(C1(C)C)C(=O)CCl)C(=O)OC)c1c([nH]2)cccc1
• Canonical SMILES: COC(=O)[C@@H]1Cc2c3ccccc3[nH]c2C(N1C(=O)CCl)(C)C
• InChI: InChI=1S/C17H19ClN2O3/c1-17(2)15-11(10-6-4-5-7-12(10)19-15)8-13(16(22)23-3)20(17)14(21)9-18/h4-7,13,19H,8-9H2,1-3H3/t13-/m0/s1
• InChIKey: YTNZJAMWMLPAQY-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245926
• PubChem CID: 6545175

CALCULATED PROPERTIES

• Acid pKa: 15.21455
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2705176
• LogD (pH = 7.4): 2.2705176
• Log P: 2.2705176
• Molar Refractivity: 87.5547 cm^3
• Polarizability: 35.167572 Å^3
• Polar Surface Area: 62.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds