ethyl 2-oxo-3-[C-phenyl-N-[4-(thiomorpholin-4-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindole-6-carboxylate

C29H29N3O3S — CID 90784307

About ethyl 2-oxo-3-[C-phenyl-N-[4-(thiomorpholin-4-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindole-6-carboxylate

ethyl 2-oxo-3-[C-phenyl-N-[4-(thiomorpholin-4-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindole-6-carboxylate (PubChem CID 90784307) has the molecular formula C29H29N3O3S and a molecular weight of 499.64 g/mol. Its IUPAC name is ethyl 2-oxo-3-[C-phenyl-N-[4-(thiomorpholin-4-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindole-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-oxo-3-[C-phenyl-N-[4-(thiomorpholin-4-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindole-6-carboxylate
• PubChem CID: 90784307
• Molecular Formula: C29H29N3O3S
• Molecular Weight: 499.64 g/mol
• Exact Mass: 499.19
• IUPAC Name: ethyl 2-oxo-3-[C-phenyl-N-[4-(thiomorpholin-4-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindole-6-carboxylate
• SMILES: CCOC(=O)c1ccc2c(c1)NC(=O)C2/C(=N/c1ccc(CN2CCSCC2)cc1)c1ccccc1
• InChI: InChI=1S/C29H29N3O3S/c1-2-35-29(34)22-10-13-24-25(18-22)31-28(33)26(24)27(21-6-4-3-5-7-21)30-23-11-8-20(9-12-23)19-32-14-16-36-17-15-32/h3-13,18,26H,2,14-17,19H2,1H3,(H,31,33)/b30-27+
• InChIKey: SGZYOACDRDJGTN-KDJFERLWSA-N
• XLogP: 5.27
• TPSA: 71.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.64
LogP ≤ 5	5.27
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 2-oxo-3-[C-phenyl-N-[4-(thiomorpholin-4-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindole-6-carboxylate?

The IUPAC name of ethyl 2-oxo-3-[C-phenyl-N-[4-(thiomorpholin-4-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindole-6-carboxylate (CID 90784307) is ethyl 2-oxo-3-[C-phenyl-N-[4-(thiomorpholin-4-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindole-6-carboxylate.

What is the SMILES notation for ethyl 2-oxo-3-[C-phenyl-N-[4-(thiomorpholin-4-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindole-6-carboxylate?

The canonical SMILES for ethyl 2-oxo-3-[C-phenyl-N-[4-(thiomorpholin-4-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindole-6-carboxylate is CCOC(=O)c1ccc2c(c1)NC(=O)C2/C(=N/c1ccc(CN2CCSCC2)cc1)c1ccccc1.

What is the InChIKey of ethyl 2-oxo-3-[C-phenyl-N-[4-(thiomorpholin-4-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindole-6-carboxylate?

The InChIKey is SGZYOACDRDJGTN-KDJFERLWSA-N. The full InChI is InChI=1S/C29H29N3O3S/c1-2-35-29(34)22-10-13-24-25(18-22)31-28(33)26(24)27(21-6-4-3-5-7-21)30-23-11-8-20(9-12-23)19-32-14-16-36-17-15-32/h3-13,18,26H,2,14-17,19H2,1H3,(H,31,33)/b30-27+.

What are the key properties of ethyl 2-oxo-3-[C-phenyl-N-[4-(thiomorpholin-4-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindole-6-carboxylate?

ethyl 2-oxo-3-[C-phenyl-N-[4-(thiomorpholin-4-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindole-6-carboxylate has a molecular weight of 499.64 g/mol, XLogP of 5.27, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-oxo-3-[C-phenyl-N-[4-(thiomorpholin-4-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindole-6-carboxylate is sourced from PubChem (CID 90784307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).