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

• ChemBase ID: 196074
• Molecular Formular: C27H26N2O4
• Molecular Mass: 442.50634
• Monoisotopic Mass: 442.18925732
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CCC(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C27H26N2O4/c1-15-17(3)32-24-13-25-22(12-21(15)24)16(2)19(27(31)33-25)8-9-26(30)28-11-10-18-14-29-23-7-5-4-6-20(18)23/h4-7,12-14,29H,8-11H2,1-3H3,(H,28,30)
• InChIKey: XGWYGGGPJICHJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251984
• PubChem CID: 1800016

CALCULATED PROPERTIES

• Acid pKa: 15.298445
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.4479356
• LogD (pH = 7.4): 4.447936
• Log P: 4.447936
• Molar Refractivity: 127.2601 cm^3
• Polarizability: 50.675907 Å^3
• Polar Surface Area: 84.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds