3-(2-{[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamoyl}ethyl)-4,8-dimethyl-2-oxo-2H-chromen-7-yl acetate

• ChemBase ID: 216944
• Molecular Formular: C27H28N2O6
• Molecular Mass: 476.52102
• Monoisotopic Mass: 476.19473663
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC(=O)C)C)CCC(=O)NCCc1c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)CCc1c(=O)oc3c(c1C)ccc(c3C)OC(=O)C)c[nH]2
• InChI: InChI=1S/C27H28N2O6/c1-15-20-6-9-24(34-17(3)30)16(2)26(20)35-27(32)21(15)7-10-25(31)28-12-11-18-14-29-23-8-5-19(33-4)13-22(18)23/h5-6,8-9,13-14,29H,7,10-12H2,1-4H3,(H,28,31)
• InChIKey: MBAMUFVCARSFKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-{[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamoyl}ethyl)-4,8-dimethyl-2-oxo-2H-chromen-7-yl acetate
• IUPAC Traditional name: 3-(2-{[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamoyl}ethyl)-4,8-dimethyl-2-oxochromen-7-yl acetate

Database IDs

• PubChem SID: 164272854
• PubChem CID: 16407103

CALCULATED PROPERTIES

• Acid pKa: 15.316781
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.5388405
• LogD (pH = 7.4): 3.5388412
• Log P: 3.5388412
• Molar Refractivity: 130.8649 cm^3
• Polarizability: 51.458427 Å^3
• Polar Surface Area: 106.72 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds