2-(5-methoxy-1,2-dimethyl-1H-indol-3-yl)-2-oxoethyl acetate

• ChemBase ID: 180956
• Molecular Formular: C15H17NO4
• Molecular Mass: 275.29978
• Monoisotopic Mass: 275.11575803
• SMILES: c1(c(n(c2c1cc(cc2)OC)C)C)C(=O)COC(=O)C
• Canonical SMILES: COc1ccc2c(c1)c(C(=O)COC(=O)C)c(n2C)C
• InChI: InChI=1S/C15H17NO4/c1-9-15(14(18)8-20-10(2)17)12-7-11(19-4)5-6-13(12)16(9)3/h5-7H,8H2,1-4H3
• InChIKey: ATESHWCIDHONSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-methoxy-1,2-dimethyl-1H-indol-3-yl)-2-oxoethyl acetate
• IUPAC Traditional name: 2-(5-methoxy-1,2-dimethylindol-3-yl)-2-oxoethyl acetate

Database IDs

• PubChem SID: 164236866
• PubChem CID: 804953

CALCULATED PROPERTIES

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 13.634785
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5190988
• LogD (pH = 7.4): 1.5190985
• Log P: 1.5190988
• Molar Refractivity: 74.9106 cm^3
• Polarizability: 29.758461 Å^3
• Polar Surface Area: 57.53 Å^2

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds