methyl 3-formyl-1-(prop-2-en-1-yl)-1H-indole-4-carboxylate

• ChemBase ID: 114741
• Molecular Formular: C14H13NO3
• Molecular Mass: 243.25792
• Monoisotopic Mass: 243.08954328
• SMILES: c1(c2c(n(c1)CC=C)cccc2C(=O)OC)C=O
• Canonical SMILES: C=CCn1cc(c2c1cccc2C(=O)OC)C=O
• InChI: InChI=1S/C14H13NO3/c1-3-7-15-8-10(9-16)13-11(14(17)18-2)5-4-6-12(13)15/h3-6,8-9H,1,7H2,2H3
• InChIKey: QJFRXRSUDVAHOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-formyl-1-(prop-2-en-1-yl)-1H-indole-4-carboxylate
• IUPAC Traditional name: methyl 3-formyl-1-(prop-2-en-1-yl)indole-4-carboxylate
• Synonyms: Methyl 1-allyl-3-formyl-1H-indole-4-carboxylate

Database IDs

• MDL Number: MFCD09864029
• PubChem SID: 162101097
• PubChem CID: 42281483

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.742913
• LogD (pH = 7.4): 2.742913
• Log P: 2.742913
• Molar Refractivity: 69.8132 cm^3
• Polarizability: 27.143505 Å^3
• Polar Surface Area: 48.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.19

Product Information

• Purity: 95+%