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

• ChemBase ID: 269875
• Molecular Formular: C10H8ClNO2
• Molecular Mass: 209.62902
• Monoisotopic Mass: 209.02435618
• SMILES: c1([nH]c2c(c1)ccc(c2)Cl)C(=O)OC
• Canonical SMILES: COC(=O)c1cc2c([nH]1)cc(cc2)Cl
• InChI: InChI=1S/C10H8ClNO2/c1-14-10(13)9-4-6-2-3-7(11)5-8(6)12-9/h2-5,12H,1H3
• InChIKey: HHDCCGVOJXWGEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-chloro-1H-indole-2-carboxylate
• IUPAC Traditional name: methyl 6-chloro-1H-indole-2-carboxylate
• Synonyms: methyl 6-chloro-1H-indole-2-carboxylate; 6-CHLORO-1H-INDOLE-2-CARBOXYLIC ACID METHYL ESTER

Database IDs

• CAS Number: 98081-84-6
• MDL Number: MFCD04966992
• PubChem SID: 164325785
• PubChem CID: 4715032

CALCULATED PROPERTIES

• Acid pKa: 10.896903
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.599529
• LogD (pH = 7.4): 2.5994093
• Log P: 2.5995305
• Molar Refractivity: 53.8521 cm^3
• Polarizability: 21.825882 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 181 - 183°C
• Hydrophobicity(logP): 3.281

Product Information

• Purity: 95%; 98%