methyl 1H-indole-2-carboxylate

• ChemBase ID: 74539
• Molecular Formular: C10H9NO2
• Molecular Mass: 175.18396
• Monoisotopic Mass: 175.06332853
• SMILES: [nH]1c(cc2c1cccc2)C(=O)OC
• Canonical SMILES: COC(=O)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C10H9NO2/c1-13-10(12)9-6-7-4-2-3-5-8(7)11-9/h2-6,11H,1H3
• InChIKey: NQPIEWBAWBFGOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1H-indole-2-carboxylate
• IUPAC Traditional name: methyl 1H-indole-2-carboxylate
• Synonyms: Methyl 1H-indole-2-carboxylate; METHYL INDOLE-2-CARBOXYLATE

Database IDs

• CAS Number: 1202-04-6
• MDL Number: MFCD00460779
• PubChem SID: 162039458
• PubChem CID: 70992

CALCULATED PROPERTIES

• Acid pKa: 11.259661
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.9954852
• LogD (pH = 7.4): 1.9954332
• Log P: 1.9954859
• Molar Refractivity: 49.0473 cm^3
• Polarizability: 19.968985 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151-153°C

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 97%; 98%