(3Z)-3-[[3,5-dimethyl-4-(methylamino)-1H-pyrrol-2-yl]methylidene]-N-[1-(4-fluorophenyl)ethyl]-2-oxo-1H-indole-5-carboxamide

C25H25FN4O2 — CID 178087402

About (3Z)-3-[[3,5-dimethyl-4-(methylamino)-1H-pyrrol-2-yl]methylidene]-N-[1-(4-fluorophenyl)ethyl]-2-oxo-1H-indole-5-carboxamide

(3Z)-3-[[3,5-dimethyl-4-(methylamino)-1H-pyrrol-2-yl]methylidene]-N-[1-(4-fluorophenyl)ethyl]-2-oxo-1H-indole-5-carboxamide (PubChem CID 178087402) has the molecular formula C25H25FN4O2 and a molecular weight of 432.50 g/mol. Its IUPAC name is (3Z)-3-[[3,5-dimethyl-4-(methylamino)-1H-pyrrol-2-yl]methylidene]-N-[1-(4-fluorophenyl)ethyl]-2-oxo-1H-indole-5-carboxamide.

Molecular Properties

• Compound Name: (3Z)-3-[[3,5-dimethyl-4-(methylamino)-1H-pyrrol-2-yl]methylidene]-N-[1-(4-fluorophenyl)ethyl]-2-oxo-1H-indole-5-carboxamide
• PubChem CID: 178087402
• Molecular Formula: C25H25FN4O2
• Molecular Weight: 432.50 g/mol
• Exact Mass: 432.20
• IUPAC Name: (3Z)-3-[[3,5-dimethyl-4-(methylamino)-1H-pyrrol-2-yl]methylidene]-N-[1-(4-fluorophenyl)ethyl]-2-oxo-1H-indole-5-carboxamide
• SMILES: CNc1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)NC(C)c4ccc(F)cc4)cc32)c1C
• InChI: InChI=1S/C25H25FN4O2/c1-13-22(28-15(3)23(13)27-4)12-20-19-11-17(7-10-21(19)30-25(20)32)24(31)29-14(2)16-5-8-18(26)9-6-16/h5-12,14,27-28H,1-4H3,(H,29,31)(H,30,32)/b20-12-
• InChIKey: CACFSYZJAIWKKY-NDENLUEZSA-N
• XLogP: 4.80
• TPSA: 86.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.50
LogP ≤ 5	4.80
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 (3Z)-3-[[3,5-dimethyl-4-(methylamino)-1H-pyrrol-2-yl]methylidene]-N-[1-(4-fluorophenyl)ethyl]-2-oxo-1H-indole-5-carboxamide?

The IUPAC name of (3Z)-3-[[3,5-dimethyl-4-(methylamino)-1H-pyrrol-2-yl]methylidene]-N-[1-(4-fluorophenyl)ethyl]-2-oxo-1H-indole-5-carboxamide (CID 178087402) is (3Z)-3-[[3,5-dimethyl-4-(methylamino)-1H-pyrrol-2-yl]methylidene]-N-[1-(4-fluorophenyl)ethyl]-2-oxo-1H-indole-5-carboxamide.

What is the SMILES notation for (3Z)-3-[[3,5-dimethyl-4-(methylamino)-1H-pyrrol-2-yl]methylidene]-N-[1-(4-fluorophenyl)ethyl]-2-oxo-1H-indole-5-carboxamide?

The canonical SMILES for (3Z)-3-[[3,5-dimethyl-4-(methylamino)-1H-pyrrol-2-yl]methylidene]-N-[1-(4-fluorophenyl)ethyl]-2-oxo-1H-indole-5-carboxamide is CNc1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)NC(C)c4ccc(F)cc4)cc32)c1C.

What is the InChIKey of (3Z)-3-[[3,5-dimethyl-4-(methylamino)-1H-pyrrol-2-yl]methylidene]-N-[1-(4-fluorophenyl)ethyl]-2-oxo-1H-indole-5-carboxamide?

The InChIKey is CACFSYZJAIWKKY-NDENLUEZSA-N. The full InChI is InChI=1S/C25H25FN4O2/c1-13-22(28-15(3)23(13)27-4)12-20-19-11-17(7-10-21(19)30-25(20)32)24(31)29-14(2)16-5-8-18(26)9-6-16/h5-12,14,27-28H,1-4H3,(H,29,31)(H,30,32)/b20-12-.

What are the key properties of (3Z)-3-[[3,5-dimethyl-4-(methylamino)-1H-pyrrol-2-yl]methylidene]-N-[1-(4-fluorophenyl)ethyl]-2-oxo-1H-indole-5-carboxamide?

(3Z)-3-[[3,5-dimethyl-4-(methylamino)-1H-pyrrol-2-yl]methylidene]-N-[1-(4-fluorophenyl)ethyl]-2-oxo-1H-indole-5-carboxamide has a molecular weight of 432.50 g/mol, XLogP of 4.80, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-3-[[3,5-dimethyl-4-(methylamino)-1H-pyrrol-2-yl]methylidene]-N-[1-(4-fluorophenyl)ethyl]-2-oxo-1H-indole-5-carboxamide is sourced from PubChem (CID 178087402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).