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

• ChemBase ID: 11466
• Molecular Formular: C13H13NO3
• Molecular Mass: 231.24722
• Monoisotopic Mass: 231.08954328
• SMILES: n1(c(c(c2c1cccc2)C=O)C)CC(=O)OC
• Canonical SMILES: COC(=O)Cn1c2ccccc2c(c1C)C=O
• InChI: InChI=1S/C13H13NO3/c1-9-11(8-15)10-5-3-4-6-12(10)14(9)7-13(16)17-2/h3-6,8H,7H2,1-2H3
• InChIKey: GLTOPUVGYLBJTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 431983-71-0
• MDL Number: MFCD02909100
• PubChem SID: 160974773
• PubChem CID: 712519

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8316249
• LogD (pH = 7.4): 1.8316249
• Log P: 1.8316249
• Molar Refractivity: 64.6286 cm^3
• Polarizability: 25.479752 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