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

• ChemBase ID: 216238
• Molecular Formular: C27H25ClN2O4
• Molecular Mass: 476.9514
• Monoisotopic Mass: 476.15028497
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CCC(=O)NCCc1c2c([nH]c1)ccc(c2)Cl
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C)NCCc1c[nH]c2c1cc(Cl)cc2
• InChI: InChI=1S/C27H25ClN2O4/c1-14-16(3)33-24-12-25-21(11-20(14)24)15(2)19(27(32)34-25)5-7-26(31)29-9-8-17-13-30-23-6-4-18(28)10-22(17)23/h4,6,10-13,30H,5,7-9H2,1-3H3,(H,29,31)
• InChIKey: QOMYETPVJGHCNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164272148
• PubChem CID: 16406653

CALCULATED PROPERTIES

• Acid pKa: 14.732984
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 5.0519805
• LogD (pH = 7.4): 5.051981
• Log P: 5.051981
• Molar Refractivity: 132.0649 cm^3
• Polarizability: 52.51627 Å^3
• Polar Surface Area: 84.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds