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

C27H28N4O4S — CID 91313299

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

methyl 3-[N-[4-[acetyl-[2-(dimethylamino)ethyl]amino]phenyl]-C-thiophen-2-ylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate (PubChem CID 91313299) has the molecular formula C27H28N4O4S and a molecular weight of 504.61 g/mol. Its IUPAC name is methyl 3-[N-[4-[acetyl-[2-(dimethylamino)ethyl]amino]phenyl]-C-thiophen-2-ylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[N-[4-[acetyl-[2-(dimethylamino)ethyl]amino]phenyl]-C-thiophen-2-ylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
• PubChem CID: 91313299
• Molecular Formula: C27H28N4O4S
• Molecular Weight: 504.61 g/mol
• Exact Mass: 504.18
• IUPAC Name: methyl 3-[N-[4-[acetyl-[2-(dimethylamino)ethyl]amino]phenyl]-C-thiophen-2-ylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
• SMILES: COC(=O)c1ccc2c(c1)NC(=O)C2/C(=N/c1ccc(N(CCN(C)C)C(C)=O)cc1)c1cccs1
• InChI: InChI=1S/C27H28N4O4S/c1-17(32)31(14-13-30(2)3)20-10-8-19(9-11-20)28-25(23-6-5-15-36-23)24-21-12-7-18(27(34)35-4)16-22(21)29-26(24)33/h5-12,15-16,24H,13-14H2,1-4H3,(H,29,33)/b28-25+
• InChIKey: SDUULBMHXOWIPK-AZPGRJICSA-N
• XLogP: 4.31
• TPSA: 91.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.61
LogP ≤ 5	4.31
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-[acetyl-[2-(dimethylamino)ethyl]amino]phenyl]-C-thiophen-2-ylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate?

The IUPAC name of methyl 3-[N-[4-[acetyl-[2-(dimethylamino)ethyl]amino]phenyl]-C-thiophen-2-ylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate (CID 91313299) is methyl 3-[N-[4-[acetyl-[2-(dimethylamino)ethyl]amino]phenyl]-C-thiophen-2-ylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate.

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

The canonical SMILES for methyl 3-[N-[4-[acetyl-[2-(dimethylamino)ethyl]amino]phenyl]-C-thiophen-2-ylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate is COC(=O)c1ccc2c(c1)NC(=O)C2/C(=N/c1ccc(N(CCN(C)C)C(C)=O)cc1)c1cccs1.

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

The InChIKey is SDUULBMHXOWIPK-AZPGRJICSA-N. The full InChI is InChI=1S/C27H28N4O4S/c1-17(32)31(14-13-30(2)3)20-10-8-19(9-11-20)28-25(23-6-5-15-36-23)24-21-12-7-18(27(34)35-4)16-22(21)29-26(24)33/h5-12,15-16,24H,13-14H2,1-4H3,(H,29,33)/b28-25+.

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

methyl 3-[N-[4-[acetyl-[2-(dimethylamino)ethyl]amino]phenyl]-C-thiophen-2-ylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate has a molecular weight of 504.61 g/mol, XLogP of 4.31, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[N-[4-[acetyl-[2-(dimethylamino)ethyl]amino]phenyl]-C-thiophen-2-ylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate is sourced from PubChem (CID 91313299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).