methyl 6-chloro-1H-indole-5-carboxylate

• ChemBase ID: 795960
• Molecular Formular: C10H8ClNO2
• Molecular Mass: 209.62902
• Monoisotopic Mass: 209.02435618
• SMILES: c1cc2cc(c(cc2[nH]1)Cl)C(=O)OC
• Canonical SMILES: COC(=O)c1cc2cc[nH]c2cc1Cl
• InChI: InChI=1S/C10H8ClNO2/c1-14-10(13)7-4-6-2-3-12-9(6)5-8(7)11/h2-5,12H,1H3
• InChIKey: IGOUVTSYCXABHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-chloro-1H-indole-5-carboxylate
• IUPAC Traditional name: methyl 6-chloro-1H-indole-5-carboxylate
• Synonyms: methyl 6-chloro-1H-indole-5-carboxylate

Database IDs

• CAS Number: 162100-83-6

CALCULATED PROPERTIES

• Acid pKa: 15.4489355
• 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: 21.836864 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%