N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanamide

• ChemBase ID: 217479
• Molecular Formular: C26H28N2O5
• Molecular Mass: 448.51092
• Monoisotopic Mass: 448.19982201
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC)C)CCC(=O)NCCc1c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)CCc1c(=O)oc3c(c1C)ccc(c3C)OC)c[nH]2
• InChI: InChI=1S/C26H28N2O5/c1-15-19-6-9-23(32-4)16(2)25(19)33-26(30)20(15)7-10-24(29)27-12-11-17-14-28-22-8-5-18(31-3)13-21(17)22/h5-6,8-9,13-14,28H,7,10-12H2,1-4H3,(H,27,29)
• InChIKey: DIHBWXANXLJQSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164273389
• PubChem CID: 16407502

CALCULATED PROPERTIES

• Acid pKa: 15.347191
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.7739084
• LogD (pH = 7.4): 3.7739089
• Log P: 3.7739089
• Molar Refractivity: 126.1957 cm^3
• Polarizability: 49.548374 Å^3
• Polar Surface Area: 89.65 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds