(3Z)-3-(1H-pyrrol-2-ylmethylidene)-6-[3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]anilino]-1H-indol-2-one

C28H18F3N5O2 — CID 59804339

About (3Z)-3-(1H-pyrrol-2-ylmethylidene)-6-[3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]anilino]-1H-indol-2-one

(3Z)-3-(1H-pyrrol-2-ylmethylidene)-6-[3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]anilino]-1H-indol-2-one (PubChem CID 59804339) has the molecular formula C28H18F3N5O2 and a molecular weight of 513.48 g/mol. Its IUPAC name is (3Z)-3-(1H-pyrrol-2-ylmethylidene)-6-[3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]anilino]-1H-indol-2-one.

Molecular Properties

• Compound Name: (3Z)-3-(1H-pyrrol-2-ylmethylidene)-6-[3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]anilino]-1H-indol-2-one
• PubChem CID: 59804339
• Molecular Formula: C28H18F3N5O2
• Molecular Weight: 513.48 g/mol
• Exact Mass: 513.14
• IUPAC Name: (3Z)-3-(1H-pyrrol-2-ylmethylidene)-6-[3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]anilino]-1H-indol-2-one
• SMILES: O=C1Nc2cc(Nc3cccc(-c4nc(-c5cccc(C(F)(F)F)c5)no4)c3)ccc2/C1=C/c1ccc[nH]1
• InChI: InChI=1S/C28H18F3N5O2/c29-28(30,31)18-6-1-4-16(12-18)25-35-27(38-36-25)17-5-2-7-20(13-17)33-21-9-10-22-23(14-19-8-3-11-32-19)26(37)34-24(22)15-21/h1-15,32-33H,(H,34,37)/b23-14-
• InChIKey: ALGQTDPDXZPJEQ-UCQKPKSFSA-N
• XLogP: 6.99
• TPSA: 95.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.48
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-(1H-pyrrol-2-ylmethylidene)-6-[3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]anilino]-1H-indol-2-one?

The IUPAC name of (3Z)-3-(1H-pyrrol-2-ylmethylidene)-6-[3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]anilino]-1H-indol-2-one (CID 59804339) is (3Z)-3-(1H-pyrrol-2-ylmethylidene)-6-[3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]anilino]-1H-indol-2-one.

What is the SMILES notation for (3Z)-3-(1H-pyrrol-2-ylmethylidene)-6-[3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]anilino]-1H-indol-2-one?

The canonical SMILES for (3Z)-3-(1H-pyrrol-2-ylmethylidene)-6-[3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]anilino]-1H-indol-2-one is O=C1Nc2cc(Nc3cccc(-c4nc(-c5cccc(C(F)(F)F)c5)no4)c3)ccc2/C1=C/c1ccc[nH]1.

What is the InChIKey of (3Z)-3-(1H-pyrrol-2-ylmethylidene)-6-[3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]anilino]-1H-indol-2-one?

The InChIKey is ALGQTDPDXZPJEQ-UCQKPKSFSA-N. The full InChI is InChI=1S/C28H18F3N5O2/c29-28(30,31)18-6-1-4-16(12-18)25-35-27(38-36-25)17-5-2-7-20(13-17)33-21-9-10-22-23(14-19-8-3-11-32-19)26(37)34-24(22)15-21/h1-15,32-33H,(H,34,37)/b23-14-.

What are the key properties of (3Z)-3-(1H-pyrrol-2-ylmethylidene)-6-[3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]anilino]-1H-indol-2-one?

(3Z)-3-(1H-pyrrol-2-ylmethylidene)-6-[3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]anilino]-1H-indol-2-one has a molecular weight of 513.48 g/mol, XLogP of 6.99, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-3-(1H-pyrrol-2-ylmethylidene)-6-[3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]anilino]-1H-indol-2-one is sourced from PubChem (CID 59804339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).