(5Z)-3-benzyl-5-[[7-ethyl-1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione

C29H31N3O3S — CID 126154661

About (5Z)-3-benzyl-5-[[7-ethyl-1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-3-benzyl-5-[[7-ethyl-1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126154661) has the molecular formula C29H31N3O3S and a molecular weight of 501.65 g/mol. Its IUPAC name is (5Z)-3-benzyl-5-[[7-ethyl-1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-3-benzyl-5-[[7-ethyl-1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126154661
• Molecular Formula: C29H31N3O3S
• Molecular Weight: 501.65 g/mol
• Exact Mass: 501.21
• IUPAC Name: (5Z)-3-benzyl-5-[[7-ethyl-1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: CCc1cccc2c(/C=C3\SC(=O)N(Cc4ccccc4)C3=O)cn(CC(=O)N3CCCC[C@@H]3C)c12
• InChI: InChI=1S/C29H31N3O3S/c1-3-22-13-9-14-24-23(18-30(27(22)24)19-26(33)31-15-8-7-10-20(31)2)16-25-28(34)32(29(35)36-25)17-21-11-5-4-6-12-21/h4-6,9,11-14,16,18,20H,3,7-8,10,15,17,19H2,1-2H3/b25-16-/t20-/m0/s1
• InChIKey: PMUUYWDCPDVTMJ-HBAFHOPNSA-N
• XLogP: 5.84
• TPSA: 62.62 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.65
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	0
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 (5Z)-3-benzyl-5-[[7-ethyl-1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-3-benzyl-5-[[7-ethyl-1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 126154661) is (5Z)-3-benzyl-5-[[7-ethyl-1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5Z)-3-benzyl-5-[[7-ethyl-1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5Z)-3-benzyl-5-[[7-ethyl-1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione is CCc1cccc2c(/C=C3\SC(=O)N(Cc4ccccc4)C3=O)cn(CC(=O)N3CCCC[C@@H]3C)c12.

What is the InChIKey of (5Z)-3-benzyl-5-[[7-ethyl-1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is PMUUYWDCPDVTMJ-HBAFHOPNSA-N. The full InChI is InChI=1S/C29H31N3O3S/c1-3-22-13-9-14-24-23(18-30(27(22)24)19-26(33)31-15-8-7-10-20(31)2)16-25-28(34)32(29(35)36-25)17-21-11-5-4-6-12-21/h4-6,9,11-14,16,18,20H,3,7-8,10,15,17,19H2,1-2H3/b25-16-/t20-/m0/s1.

What are the key properties of (5Z)-3-benzyl-5-[[7-ethyl-1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione?

(5Z)-3-benzyl-5-[[7-ethyl-1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 501.65 g/mol, XLogP of 5.84, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-benzyl-5-[[7-ethyl-1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126154661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).