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

C29H21F3N6O — CID 91428349

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

6-[2-methyl-5-[3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]anilino]-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one (PubChem CID 91428349) has the molecular formula C29H21F3N6O and a molecular weight of 526.52 g/mol. Its IUPAC name is 6-[2-methyl-5-[3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]anilino]-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one.

Molecular Properties

• Compound Name: 6-[2-methyl-5-[3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]anilino]-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one
• PubChem CID: 91428349
• Molecular Formula: C29H21F3N6O
• Molecular Weight: 526.52 g/mol
• Exact Mass: 526.17
• IUPAC Name: 6-[2-methyl-5-[3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]anilino]-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one
• SMILES: Cc1ccc(-c2nc(-c3cccc(C(F)(F)F)c3)n[nH]2)cc1Nc1ccc2c(c1)NC(=O)C2=Cc1ccc[nH]1
• InChI: InChI=1S/C29H21F3N6O/c1-16-7-8-18(27-36-26(37-38-27)17-4-2-5-19(12-17)29(30,31)32)13-24(16)34-21-9-10-22-23(14-20-6-3-11-33-20)28(39)35-25(22)15-21/h2-15,33-34H,1H3,(H,35,39)(H,36,37,38)
• InChIKey: MAWSCKRHRUMDSK-UHFFFAOYSA-N
• XLogP: 7.03
• TPSA: 98.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.52
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 6-[2-methyl-5-[3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]anilino]-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one (CID 91428349) is 6-[2-methyl-5-[3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]anilino]-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one.

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

The canonical SMILES for 6-[2-methyl-5-[3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]anilino]-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one is Cc1ccc(-c2nc(-c3cccc(C(F)(F)F)c3)n[nH]2)cc1Nc1ccc2c(c1)NC(=O)C2=Cc1ccc[nH]1.

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

The InChIKey is MAWSCKRHRUMDSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21F3N6O/c1-16-7-8-18(27-36-26(37-38-27)17-4-2-5-19(12-17)29(30,31)32)13-24(16)34-21-9-10-22-23(14-20-6-3-11-33-20)28(39)35-25(22)15-21/h2-15,33-34H,1H3,(H,35,39)(H,36,37,38).

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

6-[2-methyl-5-[3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]anilino]-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one has a molecular weight of 526.52 g/mol, XLogP of 7.03, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-methyl-5-[3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]anilino]-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one is sourced from PubChem (CID 91428349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).