3-(1H-pyrrol-2-ylmethylidene)-6-[[2-[3-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]amino]-1H-indol-2-one

C27H18F3N5O — CID 90845210

About 3-(1H-pyrrol-2-ylmethylidene)-6-[[2-[3-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]amino]-1H-indol-2-one

3-(1H-pyrrol-2-ylmethylidene)-6-[[2-[3-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]amino]-1H-indol-2-one (PubChem CID 90845210) has the molecular formula C27H18F3N5O and a molecular weight of 485.47 g/mol. Its IUPAC name is 3-(1H-pyrrol-2-ylmethylidene)-6-[[2-[3-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]amino]-1H-indol-2-one.

Molecular Properties

• Compound Name: 3-(1H-pyrrol-2-ylmethylidene)-6-[[2-[3-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]amino]-1H-indol-2-one
• PubChem CID: 90845210
• Molecular Formula: C27H18F3N5O
• Molecular Weight: 485.47 g/mol
• Exact Mass: 485.15
• IUPAC Name: 3-(1H-pyrrol-2-ylmethylidene)-6-[[2-[3-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]amino]-1H-indol-2-one
• SMILES: O=C1Nc2cc(Nc3ccc4nc(-c5cccc(C(F)(F)F)c5)[nH]c4c3)ccc2C1=Cc1ccc[nH]1
• InChI: InChI=1S/C27H18F3N5O/c28-27(29,30)16-4-1-3-15(11-16)25-33-22-9-7-19(14-24(22)34-25)32-18-6-8-20-21(12-17-5-2-10-31-17)26(36)35-23(20)13-18/h1-14,31-32H,(H,33,34)(H,35,36)
• InChIKey: JAARTMUCIMVESM-UHFFFAOYSA-N
• XLogP: 6.81
• TPSA: 85.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.47
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(1H-pyrrol-2-ylmethylidene)-6-[[2-[3-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]amino]-1H-indol-2-one?

The IUPAC name of 3-(1H-pyrrol-2-ylmethylidene)-6-[[2-[3-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]amino]-1H-indol-2-one (CID 90845210) is 3-(1H-pyrrol-2-ylmethylidene)-6-[[2-[3-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]amino]-1H-indol-2-one.

What is the SMILES notation for 3-(1H-pyrrol-2-ylmethylidene)-6-[[2-[3-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]amino]-1H-indol-2-one?

The canonical SMILES for 3-(1H-pyrrol-2-ylmethylidene)-6-[[2-[3-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]amino]-1H-indol-2-one is O=C1Nc2cc(Nc3ccc4nc(-c5cccc(C(F)(F)F)c5)[nH]c4c3)ccc2C1=Cc1ccc[nH]1.

What is the InChIKey of 3-(1H-pyrrol-2-ylmethylidene)-6-[[2-[3-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]amino]-1H-indol-2-one?

The InChIKey is JAARTMUCIMVESM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18F3N5O/c28-27(29,30)16-4-1-3-15(11-16)25-33-22-9-7-19(14-24(22)34-25)32-18-6-8-20-21(12-17-5-2-10-31-17)26(36)35-23(20)13-18/h1-14,31-32H,(H,33,34)(H,35,36).

What are the key properties of 3-(1H-pyrrol-2-ylmethylidene)-6-[[2-[3-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]amino]-1H-indol-2-one?

3-(1H-pyrrol-2-ylmethylidene)-6-[[2-[3-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]amino]-1H-indol-2-one has a molecular weight of 485.47 g/mol, XLogP of 6.81, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1H-pyrrol-2-ylmethylidene)-6-[[2-[3-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]amino]-1H-indol-2-one is sourced from PubChem (CID 90845210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).