N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-{4-oxo-3,4-dihydrospiro[1-benzopyran-2,1'-cyclohexane]-7-yloxy}acetamide

• ChemBase ID: 219196
• Molecular Formular: C27H30N2O5
• Molecular Mass: 462.5375
• Monoisotopic Mass: 462.21547207
• SMILES: c12c(C(=O)CC3(O1)CCCCC3)ccc(c2)OCC(=O)NCCc1c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)COc1ccc3c(c1)OC1(CC3=O)CCCCC1)c[nH]2
• InChI: InChI=1S/C27H30N2O5/c1-32-19-6-8-23-22(13-19)18(16-29-23)9-12-28-26(31)17-33-20-5-7-21-24(30)15-27(34-25(21)14-20)10-3-2-4-11-27/h5-8,13-14,16,29H,2-4,9-12,15,17H2,1H3,(H,28,31)
• InChIKey: CESTWZYTDYNCOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-{4-oxo-3,4-dihydrospiro[1-benzopyran-2,1'-cyclohexane]-7-yloxy}acetamide
• IUPAC Traditional name: N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-{4-oxo-3H-spiro[1-benzopyran-2,1'-cyclohexane]-7-yloxy}acetamide

Database IDs

• PubChem SID: 164275106
• PubChem CID: 16409111

CALCULATED PROPERTIES

• Acid pKa: 14.4552355
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.7258737
• LogD (pH = 7.4): 3.7258735
• Log P: 3.7258737
• Molar Refractivity: 128.1521 cm^3
• Polarizability: 50.891438 Å^3
• Polar Surface Area: 89.65 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds