methyl 3-formyl-1H-indole-7-carboxylate

• ChemBase ID: 291736
• Molecular Formular: C11H9NO3
• Molecular Mass: 203.19406
• Monoisotopic Mass: 203.05824315
• SMILES: O=C(c1cccc2c1[nH]cc2C=O)OC
• Canonical SMILES: COC(=O)c1cccc2c1[nH]cc2C=O
• InChI: InChI=1S/C11H9NO3/c1-15-11(14)9-4-2-3-8-7(6-13)5-12-10(8)9/h2-6,12H,1H3
• InChIKey: JVUPHJBFLSMOGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-formyl-1H-indole-7-carboxylate
• IUPAC Traditional name: methyl 3-formyl-1H-indole-7-carboxylate
• Synonyms: Methyl 3-formyl-1H-indole-7-carboxylate

Database IDs

• CAS Number: 312973-24-3
• MDL Number: MFCD00550641
• PubChem SID: 180677267
• PubChem CID: 762965

CALCULATED PROPERTIES

• Acid pKa: 11.561809
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7879868
• LogD (pH = 7.4): 1.7879583
• Log P: 1.7879871
• Molar Refractivity: 55.7538 cm^3
• Polarizability: 21.855368 Å^3
• Polar Surface Area: 59.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%