methyl 3-formyl-1H-indole-4-carboxylate

• ChemBase ID: 56250
• Molecular Formular: C11H9NO3
• Molecular Mass: 203.19406
• Monoisotopic Mass: 203.05824315
• SMILES: [nH]1cc(c2c1cccc2C(=O)OC)C=O
• Canonical SMILES: COC(=O)c1cccc2c1c(C=O)c[nH]2
• InChI: InChI=1S/C11H9NO3/c1-15-11(14)8-3-2-4-9-10(8)7(6-13)5-12-9/h2-6,12H,1H3
• InChIKey: HWQJAOMFBDZMPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-formyl-1H-indole-4-carboxylate
• IUPAC Traditional name: methyl 3-formyl-1H-indole-4-carboxylate
• Synonyms: Methyl 3-formyl-1H-indole-4-carboxylate; 3-Formyl-1H-indole-4-carboxylic acid methyl ester

Database IDs

• CAS Number: 53462-88-7
• MDL Number: MFCD06656838
• PubChem SID: 162061013
• PubChem CID: 12396096

CALCULATED PROPERTIES

• Acid pKa: 11.626417
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7879868
• LogD (pH = 7.4): 1.7879623
• Log P: 1.7879871
• Molar Refractivity: 55.7538 cm^3
• Polarizability: 21.856712 Å^3
• Polar Surface Area: 59.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.138

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%