2-[4-(difluoromethoxy)anilino]-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide

C25H25F2N3O3 — CID 66953048

IUPAC2-[4-(difluoromethoxy)anilino]-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide
SMILESCc1cc2c(n1-c1ccc(C(N)=O)c(Nc3ccc(OC(F)F)cc3)c1)CC(C)(C)CC2=O
InChIInChI=1S/C25H25F2N3O3/c1-14-10-19-21(12-25(2,3)13-22(19)31)30(14)16-6-9-18(23(28)32)20(11-16)29-15-4-7-17(8-5-15)33-24(26)27/h4-11,24,29H,12-13H2,1-3H3,(H2,28,32)
InChIKeyXUSVHBDKMJUZQY-UHFFFAOYSA-N
MW453.49 g/mol
LogP5.38
Rot. Bonds6

About 2-[4-(difluoromethoxy)anilino]-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide

2-[4-(difluoromethoxy)anilino]-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide (PubChem CID 66953048) has the molecular formula C25H25F2N3O3 and a molecular weight of 453.49 g/mol. Its IUPAC name is 2-[4-(difluoromethoxy)anilino]-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide.

Molecular Properties

Compound Name2-[4-(difluoromethoxy)anilino]-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide
PubChem CID66953048
Molecular FormulaC25H25F2N3O3
Molecular Weight453.49 g/mol
Exact Mass453.19
IUPAC Name2-[4-(difluoromethoxy)anilino]-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide
SMILESCc1cc2c(n1-c1ccc(C(N)=O)c(Nc3ccc(OC(F)F)cc3)c1)CC(C)(C)CC2=O
InChIInChI=1S/C25H25F2N3O3/c1-14-10-19-21(12-25(2,3)13-22(19)31)30(14)16-6-9-18(23(28)32)20(11-16)29-15-4-7-17(8-5-15)33-24(26)27/h4-11,24,29H,12-13H2,1-3H3,(H2,28,32)
InChIKeyXUSVHBDKMJUZQY-UHFFFAOYSA-N
XLogP5.38
TPSA86.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.49
LogP ≤ 55.38
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-[4-(difluoromethoxy)anilino]-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide?
The IUPAC name of 2-[4-(difluoromethoxy)anilino]-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide (CID 66953048) is 2-[4-(difluoromethoxy)anilino]-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide.
What is the SMILES notation for 2-[4-(difluoromethoxy)anilino]-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide?
The canonical SMILES for 2-[4-(difluoromethoxy)anilino]-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide is Cc1cc2c(n1-c1ccc(C(N)=O)c(Nc3ccc(OC(F)F)cc3)c1)CC(C)(C)CC2=O.
What is the InChIKey of 2-[4-(difluoromethoxy)anilino]-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide?
The InChIKey is XUSVHBDKMJUZQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2N3O3/c1-14-10-19-21(12-25(2,3)13-22(19)31)30(14)16-6-9-18(23(28)32)20(11-16)29-15-4-7-17(8-5-15)33-24(26)27/h4-11,24,29H,12-13H2,1-3H3,(H2,28,32).
What are the key properties of 2-[4-(difluoromethoxy)anilino]-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide?
2-[4-(difluoromethoxy)anilino]-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide has a molecular weight of 453.49 g/mol, XLogP of 5.38, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(difluoromethoxy)anilino]-4-(2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)benzamide is sourced from PubChem (CID 66953048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).