methyl 2-(3-formyl-1H-indol-1-yl)acetate

• ChemBase ID: 11329
• Molecular Formular: C12H11NO3
• Molecular Mass: 217.22064
• Monoisotopic Mass: 217.07389322
• SMILES: n1(cc(c2c1cccc2)C=O)CC(=O)OC
• Canonical SMILES: COC(=O)Cn1cc(c2c1cccc2)C=O
• InChI: InChI=1S/C12H11NO3/c1-16-12(15)7-13-6-9(8-14)10-4-2-3-5-11(10)13/h2-6,8H,7H2,1H3
• InChIKey: ZKSBNZGJGCIDPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(3-formyl-1H-indol-1-yl)acetate
• IUPAC Traditional name: methyl 2-(3-formylindol-1-yl)acetate
• Synonyms: methyl 2-(3-formyl-1H-indol-1-yl)acetate; (3-Formyl-indol-1-yl)-acetic acid methyl ester; methyl (3-formyl-1H-indol-1-yl)acetate

Database IDs

• CAS Number: 351015-73-1
• MDL Number: MFCD02629525
• PubChem SID: 160974636
• PubChem CID: 771477

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6320636
• LogD (pH = 7.4): 1.6320636
• Log P: 1.6320636
• Molar Refractivity: 59.4789 cm^3
• Polarizability: 23.71666 Å^3
• Polar Surface Area: 48.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false