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

• ChemBase ID: 219691
• Molecular Formular: C25H22N2O4
• Molecular Mass: 414.45318
• Monoisotopic Mass: 414.15795719
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CCC(=O)Nc1cc2c([nH]cc2)cc1
• Canonical SMILES: O=C(Nc1ccc2c(c1)cc[nH]2)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C
• InChI: InChI=1S/C25H22N2O4/c1-13-15(3)30-22-12-23-20(11-19(13)22)14(2)18(25(29)31-23)5-7-24(28)27-17-4-6-21-16(10-17)8-9-26-21/h4,6,8-12,26H,5,7H2,1-3H3,(H,27,28)
• InChIKey: ZOGHYMDDXNHPCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275601
• PubChem CID: 16409582

CALCULATED PROPERTIES

• Acid pKa: 13.939709
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.45237
• LogD (pH = 7.4): 4.45237
• Log P: 4.45237
• Molar Refractivity: 119.4509 cm^3
• Polarizability: 46.974735 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