3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-[[4-(trifluoromethyl)phenyl]methylsulfonyl]-1H-indol-2-one

C29H29F3N4O4S — CID 85327600

About 3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-[[4-(trifluoromethyl)phenyl]methylsulfonyl]-1H-indol-2-one

3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-[[4-(trifluoromethyl)phenyl]methylsulfonyl]-1H-indol-2-one (PubChem CID 85327600) has the molecular formula C29H29F3N4O4S and a molecular weight of 586.64 g/mol. Its IUPAC name is 3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-[[4-(trifluoromethyl)phenyl]methylsulfonyl]-1H-indol-2-one.

Molecular Properties

• Compound Name: 3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-[[4-(trifluoromethyl)phenyl]methylsulfonyl]-1H-indol-2-one
• PubChem CID: 85327600
• Molecular Formula: C29H29F3N4O4S
• Molecular Weight: 586.64 g/mol
• Exact Mass: 586.19
• IUPAC Name: 3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-[[4-(trifluoromethyl)phenyl]methylsulfonyl]-1H-indol-2-one
• SMILES: Cc1[nH]c(C=C2C(=O)Nc3ccc(S(=O)(=O)Cc4ccc(C(F)(F)F)cc4)cc32)c(C)c1C(=O)N1CCN(C)CC1
• InChI: InChI=1S/C29H29F3N4O4S/c1-17-25(33-18(2)26(17)28(38)36-12-10-35(3)11-13-36)15-23-22-14-21(8-9-24(22)34-27(23)37)41(39,40)16-19-4-6-20(7-5-19)29(30,31)32/h4-9,14-15,33H,10-13,16H2,1-3H3,(H,34,37)
• InChIKey: BYOIMJDQSMVEAV-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 102.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.64
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	2
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 3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-[[4-(trifluoromethyl)phenyl]methylsulfonyl]-1H-indol-2-one?

The IUPAC name of 3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-[[4-(trifluoromethyl)phenyl]methylsulfonyl]-1H-indol-2-one (CID 85327600) is 3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-[[4-(trifluoromethyl)phenyl]methylsulfonyl]-1H-indol-2-one.

What is the SMILES notation for 3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-[[4-(trifluoromethyl)phenyl]methylsulfonyl]-1H-indol-2-one?

The canonical SMILES for 3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-[[4-(trifluoromethyl)phenyl]methylsulfonyl]-1H-indol-2-one is Cc1[nH]c(C=C2C(=O)Nc3ccc(S(=O)(=O)Cc4ccc(C(F)(F)F)cc4)cc32)c(C)c1C(=O)N1CCN(C)CC1.

What is the InChIKey of 3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-[[4-(trifluoromethyl)phenyl]methylsulfonyl]-1H-indol-2-one?

The InChIKey is BYOIMJDQSMVEAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N4O4S/c1-17-25(33-18(2)26(17)28(38)36-12-10-35(3)11-13-36)15-23-22-14-21(8-9-24(22)34-27(23)37)41(39,40)16-19-4-6-20(7-5-19)29(30,31)32/h4-9,14-15,33H,10-13,16H2,1-3H3,(H,34,37).

What are the key properties of 3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-[[4-(trifluoromethyl)phenyl]methylsulfonyl]-1H-indol-2-one?

3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-[[4-(trifluoromethyl)phenyl]methylsulfonyl]-1H-indol-2-one has a molecular weight of 586.64 g/mol, XLogP of 4.50, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-[[4-(trifluoromethyl)phenyl]methylsulfonyl]-1H-indol-2-one is sourced from PubChem (CID 85327600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).