2-(3-fluoro-4-methoxyanilino)-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide

C25H26FN3O3 — CID 66952604

IUPAC2-(3-fluoro-4-methoxyanilino)-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide
SMILESCOc1ccc(Nc2cc(-n3c(C)cc4c3CC(C)(C)CC4=O)ccc2C(N)=O)cc1F
InChIInChI=1S/C25H26FN3O3/c1-14-9-18-21(12-25(2,3)13-22(18)30)29(14)16-6-7-17(24(27)31)20(11-16)28-15-5-8-23(32-4)19(26)10-15/h5-11,28H,12-13H2,1-4H3,(H2,27,31)
InChIKeyADFXEPPOLSJBPJ-UHFFFAOYSA-N
MW435.50 g/mol
LogP4.93
Rot. Bonds5

About 2-(3-fluoro-4-methoxyanilino)-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide

2-(3-fluoro-4-methoxyanilino)-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide (PubChem CID 66952604) has the molecular formula C25H26FN3O3 and a molecular weight of 435.50 g/mol. Its IUPAC name is 2-(3-fluoro-4-methoxyanilino)-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide.

Molecular Properties

Compound Name2-(3-fluoro-4-methoxyanilino)-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide
PubChem CID66952604
Molecular FormulaC25H26FN3O3
Molecular Weight435.50 g/mol
Exact Mass435.20
IUPAC Name2-(3-fluoro-4-methoxyanilino)-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide
SMILESCOc1ccc(Nc2cc(-n3c(C)cc4c3CC(C)(C)CC4=O)ccc2C(N)=O)cc1F
InChIInChI=1S/C25H26FN3O3/c1-14-9-18-21(12-25(2,3)13-22(18)30)29(14)16-6-7-17(24(27)31)20(11-16)28-15-5-8-23(32-4)19(26)10-15/h5-11,28H,12-13H2,1-4H3,(H2,27,31)
InChIKeyADFXEPPOLSJBPJ-UHFFFAOYSA-N
XLogP4.93
TPSA86.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-4-methoxyanilino)-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide?
The IUPAC name of 2-(3-fluoro-4-methoxyanilino)-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide (CID 66952604) is 2-(3-fluoro-4-methoxyanilino)-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide.
What is the SMILES notation for 2-(3-fluoro-4-methoxyanilino)-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide?
The canonical SMILES for 2-(3-fluoro-4-methoxyanilino)-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide is COc1ccc(Nc2cc(-n3c(C)cc4c3CC(C)(C)CC4=O)ccc2C(N)=O)cc1F.
What is the InChIKey of 2-(3-fluoro-4-methoxyanilino)-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide?
The InChIKey is ADFXEPPOLSJBPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O3/c1-14-9-18-21(12-25(2,3)13-22(18)30)29(14)16-6-7-17(24(27)31)20(11-16)28-15-5-8-23(32-4)19(26)10-15/h5-11,28H,12-13H2,1-4H3,(H2,27,31).
What are the key properties of 2-(3-fluoro-4-methoxyanilino)-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide?
2-(3-fluoro-4-methoxyanilino)-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide has a molecular weight of 435.50 g/mol, XLogP of 4.93, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-4-methoxyanilino)-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide is sourced from PubChem (CID 66952604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).