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

C27H21N3O3S — CID 123669397

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

3-[[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylic acid (PubChem CID 123669397) has the molecular formula C27H21N3O3S and a molecular weight of 467.55 g/mol. Its IUPAC name is 3-[[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylic acid
• PubChem CID: 123669397
• Molecular Formula: C27H21N3O3S
• Molecular Weight: 467.55 g/mol
• Exact Mass: 467.13
• IUPAC Name: 3-[[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylic acid
• SMILES: O=C1Nc2ccc(-c3csc(-c4ccccc4)n3)cc2C1=Cc1[nH]c(C(=O)O)c2c1CCCC2
• InChI: InChI=1S/C27H21N3O3S/c31-25-20(13-22-17-8-4-5-9-18(17)24(28-22)27(32)33)19-12-16(10-11-21(19)29-25)23-14-34-26(30-23)15-6-2-1-3-7-15/h1-3,6-7,10-14,28H,4-5,8-9H2,(H,29,31)(H,32,33)
• InChIKey: IGJULISOTZMWPM-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 95.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.55
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylic acid (CID 123669397) is 3-[[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylic acid.

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

The canonical SMILES for 3-[[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylic acid is O=C1Nc2ccc(-c3csc(-c4ccccc4)n3)cc2C1=Cc1[nH]c(C(=O)O)c2c1CCCC2.

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

The InChIKey is IGJULISOTZMWPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N3O3S/c31-25-20(13-22-17-8-4-5-9-18(17)24(28-22)27(32)33)19-12-16(10-11-21(19)29-25)23-14-34-26(30-23)15-6-2-1-3-7-15/h1-3,6-7,10-14,28H,4-5,8-9H2,(H,29,31)(H,32,33).

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

3-[[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylic acid has a molecular weight of 467.55 g/mol, XLogP of 5.87, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-oxo-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-3-ylidene]methyl]-4,5,6,7-tetrahydro-2H-isoindole-1-carboxylic acid is sourced from PubChem (CID 123669397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).