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

• ChemBase ID: 114740
• Molecular Formular: C13H13NO3
• Molecular Mass: 231.24722
• Monoisotopic Mass: 231.08954328
• SMILES: c1(c2c(n(c1)CC)cccc2C(=O)OC)C=O
• Canonical SMILES: COC(=O)c1cccc2c1c(C=O)cn2CC
• InChI: InChI=1S/C13H13NO3/c1-3-14-7-9(8-15)12-10(13(16)17-2)5-4-6-11(12)14/h4-8H,3H2,1-2H3
• InChIKey: XSVWQVXVTZDKHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-ethyl-3-formyl-1H-indole-4-carboxylate
• IUPAC Traditional name: methyl 1-ethyl-3-formylindole-4-carboxylate
• Synonyms: Methyl 1-ethyl-3-formyl-1H-indole-4-carboxylate

Database IDs

• MDL Number: MFCD09864028
• PubChem SID: 162099655
• PubChem CID: 42281482

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3684711
• LogD (pH = 7.4): 2.3684711
• Log P: 2.3684711
• Molar Refractivity: 65.3991 cm^3
• Polarizability: 25.459518 Å^3
• Polar Surface Area: 48.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.869

Product Information

• Purity: 95+%