ethyl 3-chloro-1H-indole-2-carboxylate

• ChemBase ID: 60612
• Molecular Formular: C11H10ClNO2
• Molecular Mass: 223.6556
• Monoisotopic Mass: 223.04000625
• SMILES: c1ccc2[nH]c(c(c2c1)Cl)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1[nH]c2c(c1Cl)cccc2
• InChI: InChI=1S/C11H10ClNO2/c1-2-15-11(14)10-9(12)7-5-3-4-6-8(7)13-10/h3-6,13H,2H2,1H3
• InChIKey: BSEGLNNFMGYNDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-chloro-1H-indole-2-carboxylate
• IUPAC Traditional name: ethyl 3-chloro-1H-indole-2-carboxylate
• Synonyms: Ethyl 3-chloro-1H-indole-2-carboxylate

Database IDs

• MDL Number: MFCD11106782
• PubChem SID: 162026353
• PubChem CID: 13329562

CALCULATED PROPERTIES

• Acid pKa: 10.237143
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.9563315
• LogD (pH = 7.4): 2.9557846
• Log P: 2.9563386
• Molar Refractivity: 58.6007 cm^3
• Polarizability: 23.703787 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