N-cyclopropyl-N-(1H-indol-6-ylmethyl)-2-oxo-2H-chromene-3-carboxamide

• ChemBase ID: 222529
• Molecular Formular: C22H18N2O3
• Molecular Mass: 358.38992
• Monoisotopic Mass: 358.13174245
• SMILES: c1(C(=O)N(C2CC2)Cc2cc3[nH]ccc3cc2)c(=O)oc2c(c1)cccc2
• Canonical SMILES: O=C(c1cc2ccccc2oc1=O)N(C1CC1)Cc1ccc2c(c1)[nH]cc2
• InChI: InChI=1S/C22H18N2O3/c25-21(18-12-16-3-1-2-4-20(16)27-22(18)26)24(17-7-8-17)13-14-5-6-15-9-10-23-19(15)11-14/h1-6,9-12,17,23H,7-8,13H2
• InChIKey: OHUQIZLPFUAOKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-N-(1H-indol-6-ylmethyl)-2-oxo-2H-chromene-3-carboxamide
• IUPAC Traditional name: N-cyclopropyl-N-(1H-indol-6-ylmethyl)-2-oxochromene-3-carboxamide

Database IDs

• PubChem SID: 164278439
• PubChem CID: 39378191

CALCULATED PROPERTIES

• Acid pKa: 16.345781
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2998114
• LogD (pH = 7.4): 3.2998118
• Log P: 3.2998118
• Molar Refractivity: 102.1488 cm^3
• Polarizability: 40.18486 Å^3
• Polar Surface Area: 62.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds