ethyl 3-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate

C29H25N3O3S — CID 90452939

About ethyl 3-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate

ethyl 3-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate (PubChem CID 90452939) has the molecular formula C29H25N3O3S and a molecular weight of 495.60 g/mol. Its IUPAC name is ethyl 3-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate
• PubChem CID: 90452939
• Molecular Formula: C29H25N3O3S
• Molecular Weight: 495.60 g/mol
• Exact Mass: 495.16
• IUPAC Name: ethyl 3-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate
• SMILES: CCOC(=O)c1[nH]c(/C=C2\C(=O)Nc3ccc(-c4csc(-c5ccccc5)n4)cc32)c2c1CCCC2
• InChI: InChI=1S/C29H25N3O3S/c1-2-35-29(34)26-20-11-7-6-10-19(20)24(30-26)15-22-21-14-18(12-13-23(21)31-27(22)33)25-16-36-28(32-25)17-8-4-3-5-9-17/h3-5,8-9,12-16,30H,2,6-7,10-11H2,1H3,(H,31,33)/b22-15-
• InChIKey: YDJTUPAVGPNPMC-JCMHNJIXSA-N
• XLogP: 6.35
• TPSA: 84.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.60
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate?

The IUPAC name of ethyl 3-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate (CID 90452939) is ethyl 3-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate.

What is the SMILES notation for ethyl 3-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate?

The canonical SMILES for ethyl 3-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate is CCOC(=O)c1[nH]c(/C=C2\C(=O)Nc3ccc(-c4csc(-c5ccccc5)n4)cc32)c2c1CCCC2.

What is the InChIKey of ethyl 3-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate?

The InChIKey is YDJTUPAVGPNPMC-JCMHNJIXSA-N. The full InChI is InChI=1S/C29H25N3O3S/c1-2-35-29(34)26-20-11-7-6-10-19(20)24(30-26)15-22-21-14-18(12-13-23(21)31-27(22)33)25-16-36-28(32-25)17-8-4-3-5-9-17/h3-5,8-9,12-16,30H,2,6-7,10-11H2,1H3,(H,31,33)/b22-15-.

What are the key properties of ethyl 3-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate?

ethyl 3-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate has a molecular weight of 495.60 g/mol, XLogP of 6.35, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[(Z)-[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylate is sourced from PubChem (CID 90452939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).