3-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}-N-(1H-indol-5-yl)propanamide

• ChemBase ID: 220132
• Molecular Formular: C24H20N2O4
• Molecular Mass: 400.4266
• Monoisotopic Mass: 400.14230713
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CCC(=O)Nc1cc2c([nH]cc2)cc1
• Canonical SMILES: O=C(Nc1ccc2c(c1)cc[nH]2)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C24H20N2O4/c1-13-12-29-21-11-22-19(10-18(13)21)14(2)17(24(28)30-22)4-6-23(27)26-16-3-5-20-15(9-16)7-8-25-20/h3,5,7-12,25H,4,6H2,1-2H3,(H,26,27)
• InChIKey: NHHAQONHQKEJMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}-N-(1H-indol-5-yl)propanamide
• IUPAC Traditional name: 3-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}-N-(1H-indol-5-yl)propanamide

Database IDs

• PubChem SID: 164276042
• PubChem CID: 17571978

CALCULATED PROPERTIES

• Acid pKa: 13.939709
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.252809
• LogD (pH = 7.4): 4.252809
• Log P: 4.252809
• Molar Refractivity: 114.3012 cm^3
• Polarizability: 45.209885 Å^3
• Polar Surface Area: 84.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds