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

• ChemBase ID: 227023
• Molecular Formular: C21H19ClN2O3
• Molecular Mass: 382.84016
• Monoisotopic Mass: 382.10842016
• SMILES: O1C(=O)CC(c2c1cccc2)CC(=O)NCCc1c2c([nH]c1)ccc(c2)Cl
• Canonical SMILES: O=C(CC1CC(=O)Oc2c1cccc2)NCCc1c[nH]c2c1cc(Cl)cc2
• InChI: InChI=1S/C21H19ClN2O3/c22-15-5-6-18-17(11-15)13(12-24-18)7-8-23-20(25)9-14-10-21(26)27-19-4-2-1-3-16(14)19/h1-6,11-12,14,24H,7-10H2,(H,23,25)
• InChIKey: CFZOJBLYJJZQPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282933
• PubChem CID: 71754164

CALCULATED PROPERTIES

• Acid pKa: 14.880016
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.4301896
• LogD (pH = 7.4): 3.4301898
• Log P: 3.4301898
• Molar Refractivity: 103.2481 cm^3
• Polarizability: 41.095585 Å^3
• Polar Surface Area: 71.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds