N-cyclopentyl-2-[7-ethyl-3-[(Z)-[3-[(2-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide

C28H28FN3O3S — CID 126139771

About N-cyclopentyl-2-[7-ethyl-3-[(Z)-[3-[(2-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide

N-cyclopentyl-2-[7-ethyl-3-[(Z)-[3-[(2-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide (PubChem CID 126139771) has the molecular formula C28H28FN3O3S and a molecular weight of 505.62 g/mol. Its IUPAC name is N-cyclopentyl-2-[7-ethyl-3-[(Z)-[3-[(2-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide.

Molecular Properties

• Compound Name: N-cyclopentyl-2-[7-ethyl-3-[(Z)-[3-[(2-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide
• PubChem CID: 126139771
• Molecular Formula: C28H28FN3O3S
• Molecular Weight: 505.62 g/mol
• Exact Mass: 505.18
• IUPAC Name: N-cyclopentyl-2-[7-ethyl-3-[(Z)-[3-[(2-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide
• SMILES: CCc1cccc2c(/C=C3\SC(=O)N(Cc4ccccc4F)C3=O)cn(CC(=O)NC3CCCC3)c12
• InChI: InChI=1S/C28H28FN3O3S/c1-2-18-9-7-12-22-20(15-31(26(18)22)17-25(33)30-21-10-4-5-11-21)14-24-27(34)32(28(35)36-24)16-19-8-3-6-13-23(19)29/h3,6-9,12-15,21H,2,4-5,10-11,16-17H2,1H3,(H,30,33)/b24-14-
• InChIKey: MPIXBSBBWOQOKZ-OYKKKHCWSA-N
• XLogP: 5.64
• TPSA: 71.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.62
LogP ≤ 5	5.64
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 N-cyclopentyl-2-[7-ethyl-3-[(Z)-[3-[(2-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide?

The IUPAC name of N-cyclopentyl-2-[7-ethyl-3-[(Z)-[3-[(2-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide (CID 126139771) is N-cyclopentyl-2-[7-ethyl-3-[(Z)-[3-[(2-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide.

What is the SMILES notation for N-cyclopentyl-2-[7-ethyl-3-[(Z)-[3-[(2-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide?

The canonical SMILES for N-cyclopentyl-2-[7-ethyl-3-[(Z)-[3-[(2-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide is CCc1cccc2c(/C=C3\SC(=O)N(Cc4ccccc4F)C3=O)cn(CC(=O)NC3CCCC3)c12.

What is the InChIKey of N-cyclopentyl-2-[7-ethyl-3-[(Z)-[3-[(2-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide?

The InChIKey is MPIXBSBBWOQOKZ-OYKKKHCWSA-N. The full InChI is InChI=1S/C28H28FN3O3S/c1-2-18-9-7-12-22-20(15-31(26(18)22)17-25(33)30-21-10-4-5-11-21)14-24-27(34)32(28(35)36-24)16-19-8-3-6-13-23(19)29/h3,6-9,12-15,21H,2,4-5,10-11,16-17H2,1H3,(H,30,33)/b24-14-.

What are the key properties of N-cyclopentyl-2-[7-ethyl-3-[(Z)-[3-[(2-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide?

N-cyclopentyl-2-[7-ethyl-3-[(Z)-[3-[(2-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide has a molecular weight of 505.62 g/mol, XLogP of 5.64, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopentyl-2-[7-ethyl-3-[(Z)-[3-[(2-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide is sourced from PubChem (CID 126139771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).