methyl 6-chloro-3-formyl-1H-indole-2-carboxylate

• ChemBase ID: 59290
• Molecular Formular: C11H8ClNO3
• Molecular Mass: 237.63912
• Monoisotopic Mass: 237.0192708
• SMILES: c1c(cc2c(c1)c(c([nH]2)C(=O)OC)C=O)Cl
• Canonical SMILES: COC(=O)c1[nH]c2c(c1C=O)ccc(c2)Cl
• InChI: InChI=1S/C11H8ClNO3/c1-16-11(15)10-8(5-14)7-3-2-6(12)4-9(7)13-10/h2-5,13H,1H3
• InChIKey: GKXMWERDCUFMMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-chloro-3-formyl-1H-indole-2-carboxylate
• IUPAC Traditional name: methyl 6-chloro-3-formyl-1H-indole-2-carboxylate
• Synonyms: Methyl 6-chloro-3-formyl-1H-indole-2-carboxylate

Database IDs

• MDL Number: MFCD07364740
• PubChem SID: 162064053
• PubChem CID: 4777924

CALCULATED PROPERTIES

• Acid pKa: 8.613549
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3117397
• LogD (pH = 7.4): 2.2894955
• Log P: 2.312033
• Molar Refractivity: 60.4361 cm^3
• Polarizability: 23.749174 Å^3
• Polar Surface Area: 59.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false