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

C28H27BrFN3O4S — CID 126130169

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

(5Z)-5-[[5-bromo-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-3-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione (PubChem CID 126130169) has the molecular formula C28H27BrFN3O4S and a molecular weight of 600.51 g/mol. Its IUPAC name is (5Z)-5-[[5-bromo-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-3-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[[5-bromo-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-3-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126130169
• Molecular Formula: C28H27BrFN3O4S
• Molecular Weight: 600.51 g/mol
• Exact Mass: 599.09
• IUPAC Name: (5Z)-5-[[5-bromo-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-3-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione
• SMILES: CC1CCN(C(=O)Cn2cc(/C=C3\SC(=O)N(CCOc4ccc(F)cc4)C3=O)c3cc(Br)ccc32)CC1
• InChI: InChI=1S/C28H27BrFN3O4S/c1-18-8-10-31(11-9-18)26(34)17-32-16-19(23-15-20(29)2-7-24(23)32)14-25-27(35)33(28(36)38-25)12-13-37-22-5-3-21(30)4-6-22/h2-7,14-16,18H,8-13,17H2,1H3/b25-14-
• InChIKey: FFRPLNHCHMVYNY-QFEZKATASA-N
• XLogP: 5.92
• TPSA: 71.85 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.51
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	0
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 (5Z)-5-[[5-bromo-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-3-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-5-[[5-bromo-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-3-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione (CID 126130169) is (5Z)-5-[[5-bromo-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-3-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5Z)-5-[[5-bromo-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-3-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione is CC1CCN(C(=O)Cn2cc(/C=C3\SC(=O)N(CCOc4ccc(F)cc4)C3=O)c3cc(Br)ccc32)CC1.

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

The InChIKey is FFRPLNHCHMVYNY-QFEZKATASA-N. The full InChI is InChI=1S/C28H27BrFN3O4S/c1-18-8-10-31(11-9-18)26(34)17-32-16-19(23-15-20(29)2-7-24(23)32)14-25-27(35)33(28(36)38-25)12-13-37-22-5-3-21(30)4-6-22/h2-7,14-16,18H,8-13,17H2,1H3/b25-14-.

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

(5Z)-5-[[5-bromo-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-3-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 600.51 g/mol, XLogP of 5.92, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[5-bromo-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-3-[2-(4-fluorophenoxy)ethyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126130169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).