2-[(5Z)-5-[[7-ethyl-1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide

C30H31FN4O4S — CID 126140084

About 2-[(5Z)-5-[[7-ethyl-1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide

2-[(5Z)-5-[[7-ethyl-1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide (PubChem CID 126140084) has the molecular formula C30H31FN4O4S and a molecular weight of 562.67 g/mol. Its IUPAC name is 2-[(5Z)-5-[[7-ethyl-1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5Z)-5-[[7-ethyl-1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide
• PubChem CID: 126140084
• Molecular Formula: C30H31FN4O4S
• Molecular Weight: 562.67 g/mol
• Exact Mass: 562.21
• IUPAC Name: 2-[(5Z)-5-[[7-ethyl-1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide
• SMILES: CCc1cccc2c(/C=C3\SC(=O)N(CC(=O)Nc4ccc(F)cc4)C3=O)cn(CC(=O)N3CCCC[C@@H]3C)c12
• InChI: InChI=1S/C30H31FN4O4S/c1-3-20-8-6-9-24-21(16-33(28(20)24)18-27(37)34-14-5-4-7-19(34)2)15-25-29(38)35(30(39)40-25)17-26(36)32-23-12-10-22(31)11-13-23/h6,8-13,15-16,19H,3-5,7,14,17-18H2,1-2H3,(H,32,36)/b25-15-/t19-/m0/s1
• InChIKey: RWLVUMKOTGGADH-QETRNLNESA-N
• XLogP: 5.42
• TPSA: 91.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.67
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[(5Z)-5-[[7-ethyl-1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide?

The IUPAC name of 2-[(5Z)-5-[[7-ethyl-1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide (CID 126140084) is 2-[(5Z)-5-[[7-ethyl-1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide.

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

The canonical SMILES for 2-[(5Z)-5-[[7-ethyl-1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide is CCc1cccc2c(/C=C3\SC(=O)N(CC(=O)Nc4ccc(F)cc4)C3=O)cn(CC(=O)N3CCCC[C@@H]3C)c12.

What is the InChIKey of 2-[(5Z)-5-[[7-ethyl-1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide?

The InChIKey is RWLVUMKOTGGADH-QETRNLNESA-N. The full InChI is InChI=1S/C30H31FN4O4S/c1-3-20-8-6-9-24-21(16-33(28(20)24)18-27(37)34-14-5-4-7-19(34)2)15-25-29(38)35(30(39)40-25)17-26(36)32-23-12-10-22(31)11-13-23/h6,8-13,15-16,19H,3-5,7,14,17-18H2,1-2H3,(H,32,36)/b25-15-/t19-/m0/s1.

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

2-[(5Z)-5-[[7-ethyl-1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide has a molecular weight of 562.67 g/mol, XLogP of 5.42, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5Z)-5-[[7-ethyl-1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 126140084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).