methyl 3-(4-chlorophenyl)-1H-indole-2-carboxylate

• ChemBase ID: 36004
• Molecular Formular: C16H12ClNO2
• Molecular Mass: 285.72498
• Monoisotopic Mass: 285.05565631
• SMILES: c1ccc2[nH]c(c(c2c1)c1ccc(cc1)Cl)C(=O)OC
• Canonical SMILES: COC(=O)c1[nH]c2c(c1c1ccc(cc1)Cl)cccc2
• InChI: InChI=1S/C16H12ClNO2/c1-20-16(19)15-14(10-6-8-11(17)9-7-10)12-4-2-3-5-13(12)18-15/h2-9,18H,1H3
• InChIKey: YWDGXKATXQOICS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(4-chlorophenyl)-1H-indole-2-carboxylate
• IUPAC Traditional name: methyl 3-(4-chlorophenyl)-1H-indole-2-carboxylate
• Synonyms: Methyl 3-(4-chlorophenyl)-1H-indole-2-carboxylate

Database IDs

• MDL Number: MFCD12027448
• PubChem SID: 160999311
• PubChem CID: 25219834

CALCULATED PROPERTIES

• Acid pKa: 11.378364
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.2467556
• LogD (pH = 7.4): 4.246716
• Log P: 4.246756
• Molar Refractivity: 78.9883 cm^3
• Polarizability: 32.809544 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false