N-[2-(1H-indol-3-yl)ethyl]-2-({6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)propanamide

• ChemBase ID: 212688
• Molecular Formular: C26H26N2O4
• Molecular Mass: 430.49564
• Monoisotopic Mass: 430.18925732
• SMILES: c1(=O)c2c(c3c(o1)cc(OC(C(=O)NCCc1c[nH]c4c1cccc4)C)cc3)CCCC2
• Canonical SMILES: O=C(C(Oc1ccc2c(c1)oc(=O)c1c2CCCC1)C)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C26H26N2O4/c1-16(25(29)27-13-12-17-15-28-23-9-5-4-6-19(17)23)31-18-10-11-21-20-7-2-3-8-22(20)26(30)32-24(21)14-18/h4-6,9-11,14-16,28H,2-3,7-8,12-13H2,1H3,(H,27,29)
• InChIKey: HCMPYJPPYJDNQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-indol-3-yl)ethyl]-2-({6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)propanamide
• IUPAC Traditional name: N-[2-(1H-indol-3-yl)ethyl]-2-({6-oxo-7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)propanamide

Database IDs

• PubChem SID: 164268598
• PubChem CID: 4965616

CALCULATED PROPERTIES

• Acid pKa: 14.7925825
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.321422
• LogD (pH = 7.4): 4.321422
• Log P: 4.321422
• Molar Refractivity: 121.8022 cm^3
• Polarizability: 48.224297 Å^3
• Polar Surface Area: 80.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds