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

C25H31N3O3S — CID 126146480

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

(5Z)-5-[[7-ethyl-1-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione (PubChem CID 126146480) has the molecular formula C25H31N3O3S and a molecular weight of 453.61 g/mol. Its IUPAC name is (5Z)-5-[[7-ethyl-1-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[[7-ethyl-1-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione
• PubChem CID: 126146480
• Molecular Formula: C25H31N3O3S
• Molecular Weight: 453.61 g/mol
• Exact Mass: 453.21
• IUPAC Name: (5Z)-5-[[7-ethyl-1-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione
• SMILES: CCCN1C(=O)S/C(=C\c2cn(CC(=O)N3CCCC[C@H]3C)c3c(CC)cccc23)C1=O
• InChI: InChI=1S/C25H31N3O3S/c1-4-12-28-24(30)21(32-25(28)31)14-19-15-26(23-18(5-2)10-8-11-20(19)23)16-22(29)27-13-7-6-9-17(27)3/h8,10-11,14-15,17H,4-7,9,12-13,16H2,1-3H3/b21-14-/t17-/m1/s1
• InChIKey: GBVFGMHLTFBVQA-RHTHQAGFSA-N
• XLogP: 5.05
• TPSA: 62.62 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.61
LogP ≤ 5	5.05
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)-5-[[7-ethyl-1-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-5-[[7-ethyl-1-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione (CID 126146480) is (5Z)-5-[[7-ethyl-1-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5Z)-5-[[7-ethyl-1-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione is CCCN1C(=O)S/C(=C\c2cn(CC(=O)N3CCCC[C@H]3C)c3c(CC)cccc23)C1=O.

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

The InChIKey is GBVFGMHLTFBVQA-RHTHQAGFSA-N. The full InChI is InChI=1S/C25H31N3O3S/c1-4-12-28-24(30)21(32-25(28)31)14-19-15-26(23-18(5-2)10-8-11-20(19)23)16-22(29)27-13-7-6-9-17(27)3/h8,10-11,14-15,17H,4-7,9,12-13,16H2,1-3H3/b21-14-/t17-/m1/s1.

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

(5Z)-5-[[7-ethyl-1-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione has a molecular weight of 453.61 g/mol, XLogP of 5.05, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[7-ethyl-1-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126146480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).