N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-1-oxo-3,4-dihydro-1H-2-benzopyran-3-carboxamide

• ChemBase ID: 220116
• Molecular Formular: C21H20N2O4
• Molecular Mass: 364.3945
• Monoisotopic Mass: 364.14230713
• SMILES: C1(=O)OC(C(=O)NCCc2c3c([nH]c2)ccc(c3)OC)Cc2c1cccc2
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)C1OC(=O)c3c(C1)cccc3)c[nH]2
• InChI: InChI=1S/C21H20N2O4/c1-26-15-6-7-18-17(11-15)14(12-23-18)8-9-22-20(24)19-10-13-4-2-3-5-16(13)21(25)27-19/h2-7,11-12,19,23H,8-10H2,1H3,(H,22,24)
• InChIKey: PTUCZRADADAPMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-1-oxo-3,4-dihydro-1H-2-benzopyran-3-carboxamide
• IUPAC Traditional name: N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-1-oxo-3,4-dihydro-2-benzopyran-3-carboxamide

Database IDs

• PubChem SID: 164276026
• PubChem CID: 16649057

CALCULATED PROPERTIES

• Acid pKa: 14.826253
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.8775094
• LogD (pH = 7.4): 2.8775094
• Log P: 2.8775094
• Molar Refractivity: 100.859 cm^3
• Polarizability: 39.899532 Å^3
• Polar Surface Area: 80.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds