methyl 6-chloro-1H-indole-4-carboxylate

• ChemBase ID: 294899
• Molecular Formular: C10H8ClNO2
• Molecular Mass: 209.62902
• Monoisotopic Mass: 209.02435618
• SMILES: O=C(c1cc(Cl)cc2c1cc[nH]2)OC
• Canonical SMILES: COC(=O)c1cc(Cl)cc2c1cc[nH]2
• InChI: InChI=1S/C10H8ClNO2/c1-14-10(13)8-4-6(11)5-9-7(8)2-3-12-9/h2-5,12H,1H3
• InChIKey: DJXHUOUZHKUEKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-chloro-1H-indole-4-carboxylate
• IUPAC Traditional name: methyl 6-chloro-1H-indole-4-carboxylate
• Synonyms: Methyl 6-chloro-1H-indole-4-carboxylate

Database IDs

• CAS Number: 1082040-57-0
• MDL Number: MFCD11845461
• PubChem SID: 180680430
• PubChem CID: 53399422

CALCULATED PROPERTIES

• Acid pKa: 14.099185
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6795294
• LogD (pH = 7.4): 2.6795294
• Log P: 2.6795294
• Molar Refractivity: 53.9746 cm^3
• Polarizability: 21.825357 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%