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

• ChemBase ID: 312060
• Molecular Formular: C14H15NO3
• Molecular Mass: 245.2738
• Monoisotopic Mass: 245.10519335
• SMILES: n1(cc(c2c1cccc2)C=O)CC(=O)OC(C)C
• Canonical SMILES: O=Cc1cn(c2c1cccc2)CC(=O)OC(C)C
• InChI: InChI=1S/C14H15NO3/c1-10(2)18-14(17)8-15-7-11(9-16)12-5-3-4-6-13(12)15/h3-7,9-10H,8H2,1-2H3
• InChIKey: KDDXVLFFTPXKKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 2-(3-formyl-1H-indol-1-yl)acetate
• IUPAC Traditional name: isopropyl 2-(3-formylindol-1-yl)acetate
• Synonyms: isopropyl (3-formyl-1H-indol-1-yl)acetate

Database IDs

• CAS Number: 708991-26-8
• MDL Number: MFCD05815946

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4054465
• LogD (pH = 7.4): 2.4054465
• Log P: 2.4054465
• Molar Refractivity: 68.6463 cm^3
• Polarizability: 27.4024 Å^3
• Polar Surface Area: 48.3 Å^2