ethyl 3-[N-[4-[[2-(dimethylamino)acetyl]-methylamino]-3-(trifluoromethyl)phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate

C30H29F3N4O4 — CID 90922937

About ethyl 3-[N-[4-[[2-(dimethylamino)acetyl]-methylamino]-3-(trifluoromethyl)phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate

ethyl 3-[N-[4-[[2-(dimethylamino)acetyl]-methylamino]-3-(trifluoromethyl)phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate (PubChem CID 90922937) has the molecular formula C30H29F3N4O4 and a molecular weight of 566.58 g/mol. Its IUPAC name is ethyl 3-[N-[4-[[2-(dimethylamino)acetyl]-methylamino]-3-(trifluoromethyl)phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-[N-[4-[[2-(dimethylamino)acetyl]-methylamino]-3-(trifluoromethyl)phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
• PubChem CID: 90922937
• Molecular Formula: C30H29F3N4O4
• Molecular Weight: 566.58 g/mol
• Exact Mass: 566.21
• IUPAC Name: ethyl 3-[N-[4-[[2-(dimethylamino)acetyl]-methylamino]-3-(trifluoromethyl)phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
• SMILES: CCOC(=O)c1ccc2c(c1)NC(=O)C2/C(=N/c1ccc(N(C)C(=O)CN(C)C)c(C(F)(F)F)c1)c1ccccc1
• InChI: InChI=1S/C30H29F3N4O4/c1-5-41-29(40)19-11-13-21-23(15-19)35-28(39)26(21)27(18-9-7-6-8-10-18)34-20-12-14-24(22(16-20)30(31,32)33)37(4)25(38)17-36(2)3/h6-16,26H,5,17H2,1-4H3,(H,35,39)/b34-27+
• InChIKey: TULQVTTXMRDELE-DNGXXSEMSA-N
• XLogP: 5.26
• TPSA: 91.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.58
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[N-[4-[[2-(dimethylamino)acetyl]-methylamino]-3-(trifluoromethyl)phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate?

The IUPAC name of ethyl 3-[N-[4-[[2-(dimethylamino)acetyl]-methylamino]-3-(trifluoromethyl)phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate (CID 90922937) is ethyl 3-[N-[4-[[2-(dimethylamino)acetyl]-methylamino]-3-(trifluoromethyl)phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate.

What is the SMILES notation for ethyl 3-[N-[4-[[2-(dimethylamino)acetyl]-methylamino]-3-(trifluoromethyl)phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate?

The canonical SMILES for ethyl 3-[N-[4-[[2-(dimethylamino)acetyl]-methylamino]-3-(trifluoromethyl)phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate is CCOC(=O)c1ccc2c(c1)NC(=O)C2/C(=N/c1ccc(N(C)C(=O)CN(C)C)c(C(F)(F)F)c1)c1ccccc1.

What is the InChIKey of ethyl 3-[N-[4-[[2-(dimethylamino)acetyl]-methylamino]-3-(trifluoromethyl)phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate?

The InChIKey is TULQVTTXMRDELE-DNGXXSEMSA-N. The full InChI is InChI=1S/C30H29F3N4O4/c1-5-41-29(40)19-11-13-21-23(15-19)35-28(39)26(21)27(18-9-7-6-8-10-18)34-20-12-14-24(22(16-20)30(31,32)33)37(4)25(38)17-36(2)3/h6-16,26H,5,17H2,1-4H3,(H,35,39)/b34-27+.

What are the key properties of ethyl 3-[N-[4-[[2-(dimethylamino)acetyl]-methylamino]-3-(trifluoromethyl)phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate?

ethyl 3-[N-[4-[[2-(dimethylamino)acetyl]-methylamino]-3-(trifluoromethyl)phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate has a molecular weight of 566.58 g/mol, XLogP of 5.26, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[N-[4-[[2-(dimethylamino)acetyl]-methylamino]-3-(trifluoromethyl)phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate is sourced from PubChem (CID 90922937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).