methyl 3-[N-[4-[[2-(dimethylamino)acetyl]-methylamino]-3-fluorophenyl]-C-thiophen-2-ylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate

C26H25FN4O4S — CID 90749929

About methyl 3-[N-[4-[[2-(dimethylamino)acetyl]-methylamino]-3-fluorophenyl]-C-thiophen-2-ylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate

methyl 3-[N-[4-[[2-(dimethylamino)acetyl]-methylamino]-3-fluorophenyl]-C-thiophen-2-ylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate (PubChem CID 90749929) has the molecular formula C26H25FN4O4S and a molecular weight of 508.58 g/mol. Its IUPAC name is methyl 3-[N-[4-[[2-(dimethylamino)acetyl]-methylamino]-3-fluorophenyl]-C-thiophen-2-ylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[N-[4-[[2-(dimethylamino)acetyl]-methylamino]-3-fluorophenyl]-C-thiophen-2-ylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
• PubChem CID: 90749929
• Molecular Formula: C26H25FN4O4S
• Molecular Weight: 508.58 g/mol
• Exact Mass: 508.16
• IUPAC Name: methyl 3-[N-[4-[[2-(dimethylamino)acetyl]-methylamino]-3-fluorophenyl]-C-thiophen-2-ylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
• SMILES: COC(=O)c1ccc2c(c1)NC(=O)C2/C(=N/c1ccc(N(C)C(=O)CN(C)C)c(F)c1)c1cccs1
• InChI: InChI=1S/C26H25FN4O4S/c1-30(2)14-22(32)31(3)20-10-8-16(13-18(20)27)28-24(21-6-5-11-36-21)23-17-9-7-15(26(34)35-4)12-19(17)29-25(23)33/h5-13,23H,14H2,1-4H3,(H,29,33)/b28-24+
• InChIKey: TYLKLLJICZKETE-ZZIIXHQDSA-N
• XLogP: 4.05
• TPSA: 91.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.58
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[N-[4-[[2-(dimethylamino)acetyl]-methylamino]-3-fluorophenyl]-C-thiophen-2-ylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate?

The IUPAC name of methyl 3-[N-[4-[[2-(dimethylamino)acetyl]-methylamino]-3-fluorophenyl]-C-thiophen-2-ylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate (CID 90749929) is methyl 3-[N-[4-[[2-(dimethylamino)acetyl]-methylamino]-3-fluorophenyl]-C-thiophen-2-ylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate.

What is the SMILES notation for methyl 3-[N-[4-[[2-(dimethylamino)acetyl]-methylamino]-3-fluorophenyl]-C-thiophen-2-ylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate?

The canonical SMILES for methyl 3-[N-[4-[[2-(dimethylamino)acetyl]-methylamino]-3-fluorophenyl]-C-thiophen-2-ylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate is COC(=O)c1ccc2c(c1)NC(=O)C2/C(=N/c1ccc(N(C)C(=O)CN(C)C)c(F)c1)c1cccs1.

What is the InChIKey of methyl 3-[N-[4-[[2-(dimethylamino)acetyl]-methylamino]-3-fluorophenyl]-C-thiophen-2-ylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate?

The InChIKey is TYLKLLJICZKETE-ZZIIXHQDSA-N. The full InChI is InChI=1S/C26H25FN4O4S/c1-30(2)14-22(32)31(3)20-10-8-16(13-18(20)27)28-24(21-6-5-11-36-21)23-17-9-7-15(26(34)35-4)12-19(17)29-25(23)33/h5-13,23H,14H2,1-4H3,(H,29,33)/b28-24+.

What are the key properties of methyl 3-[N-[4-[[2-(dimethylamino)acetyl]-methylamino]-3-fluorophenyl]-C-thiophen-2-ylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate?

methyl 3-[N-[4-[[2-(dimethylamino)acetyl]-methylamino]-3-fluorophenyl]-C-thiophen-2-ylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate has a molecular weight of 508.58 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[N-[4-[[2-(dimethylamino)acetyl]-methylamino]-3-fluorophenyl]-C-thiophen-2-ylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate is sourced from PubChem (CID 90749929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).