2-[3-[(Z)-[3-[(4-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-7-ethylindol-1-yl]-N-cyclohexylacetamide

C29H30BrN3O3S — CID 126146645

About 2-[3-[(Z)-[3-[(4-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-7-ethylindol-1-yl]-N-cyclohexylacetamide

2-[3-[(Z)-[3-[(4-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-7-ethylindol-1-yl]-N-cyclohexylacetamide (PubChem CID 126146645) has the molecular formula C29H30BrN3O3S and a molecular weight of 580.55 g/mol. Its IUPAC name is 2-[3-[(Z)-[3-[(4-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-7-ethylindol-1-yl]-N-cyclohexylacetamide.

Molecular Properties

• Compound Name: 2-[3-[(Z)-[3-[(4-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-7-ethylindol-1-yl]-N-cyclohexylacetamide
• PubChem CID: 126146645
• Molecular Formula: C29H30BrN3O3S
• Molecular Weight: 580.55 g/mol
• Exact Mass: 579.12
• IUPAC Name: 2-[3-[(Z)-[3-[(4-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-7-ethylindol-1-yl]-N-cyclohexylacetamide
• SMILES: CCc1cccc2c(/C=C3\SC(=O)N(Cc4ccc(Br)cc4)C3=O)cn(CC(=O)NC3CCCCC3)c12
• InChI: InChI=1S/C29H30BrN3O3S/c1-2-20-7-6-10-24-21(17-32(27(20)24)18-26(34)31-23-8-4-3-5-9-23)15-25-28(35)33(29(36)37-25)16-19-11-13-22(30)14-12-19/h6-7,10-15,17,23H,2-5,8-9,16,18H2,1H3,(H,31,34)/b25-15-
• InChIKey: DUJKSXORYRKLCL-MYYYXRDXSA-N
• XLogP: 6.65
• TPSA: 71.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.55
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(Z)-[3-[(4-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-7-ethylindol-1-yl]-N-cyclohexylacetamide?

The IUPAC name of 2-[3-[(Z)-[3-[(4-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-7-ethylindol-1-yl]-N-cyclohexylacetamide (CID 126146645) is 2-[3-[(Z)-[3-[(4-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-7-ethylindol-1-yl]-N-cyclohexylacetamide.

What is the SMILES notation for 2-[3-[(Z)-[3-[(4-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-7-ethylindol-1-yl]-N-cyclohexylacetamide?

The canonical SMILES for 2-[3-[(Z)-[3-[(4-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-7-ethylindol-1-yl]-N-cyclohexylacetamide is CCc1cccc2c(/C=C3\SC(=O)N(Cc4ccc(Br)cc4)C3=O)cn(CC(=O)NC3CCCCC3)c12.

What is the InChIKey of 2-[3-[(Z)-[3-[(4-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-7-ethylindol-1-yl]-N-cyclohexylacetamide?

The InChIKey is DUJKSXORYRKLCL-MYYYXRDXSA-N. The full InChI is InChI=1S/C29H30BrN3O3S/c1-2-20-7-6-10-24-21(17-32(27(20)24)18-26(34)31-23-8-4-3-5-9-23)15-25-28(35)33(29(36)37-25)16-19-11-13-22(30)14-12-19/h6-7,10-15,17,23H,2-5,8-9,16,18H2,1H3,(H,31,34)/b25-15-.

What are the key properties of 2-[3-[(Z)-[3-[(4-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-7-ethylindol-1-yl]-N-cyclohexylacetamide?

2-[3-[(Z)-[3-[(4-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-7-ethylindol-1-yl]-N-cyclohexylacetamide has a molecular weight of 580.55 g/mol, XLogP of 6.65, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(Z)-[3-[(4-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-7-ethylindol-1-yl]-N-cyclohexylacetamide is sourced from PubChem (CID 126146645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).