4-butyl-7-[2-(1,2-dimethyl-1H-indol-3-yl)-2-oxoethoxy]-2H-chromen-2-one

• ChemBase ID: 196421
• Molecular Formular: C25H25NO4
• Molecular Mass: 403.4703
• Monoisotopic Mass: 403.17835829
• SMILES: c1(c(n(c2c1cccc2)C)C)C(=O)COc1cc2oc(=O)cc(c2cc1)CCCC
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc(c2)OCC(=O)c1c(C)n(c2c1cccc2)C
• InChI: InChI=1S/C25H25NO4/c1-4-5-8-17-13-24(28)30-23-14-18(11-12-19(17)23)29-15-22(27)25-16(2)26(3)21-10-7-6-9-20(21)25/h6-7,9-14H,4-5,8,15H2,1-3H3
• InChIKey: IOZIGWQBDBLDJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-butyl-7-[2-(1,2-dimethyl-1H-indol-3-yl)-2-oxoethoxy]-2H-chromen-2-one
• IUPAC Traditional name: 4-butyl-7-[2-(1,2-dimethylindol-3-yl)-2-oxoethoxy]chromen-2-one

Database IDs

• PubChem SID: 164252331
• PubChem CID: 1800828

CALCULATED PROPERTIES

• Acid pKa: 16.437841
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.0130105
• LogD (pH = 7.4): 5.0130105
• Log P: 5.0130105
• Molar Refractivity: 117.1314 cm^3
• Polarizability: 45.812397 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds