2-[[2-methyl-3-[(Z)-[3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]benzonitrile

C29H28N4O3S — CID 126282645

About 2-[[2-methyl-3-[(Z)-[3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]benzonitrile

2-[[2-methyl-3-[(Z)-[3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]benzonitrile (PubChem CID 126282645) has the molecular formula C29H28N4O3S and a molecular weight of 512.64 g/mol. Its IUPAC name is 2-[[2-methyl-3-[(Z)-[3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[[2-methyl-3-[(Z)-[3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]benzonitrile
• PubChem CID: 126282645
• Molecular Formula: C29H28N4O3S
• Molecular Weight: 512.64 g/mol
• Exact Mass: 512.19
• IUPAC Name: 2-[[2-methyl-3-[(Z)-[3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]benzonitrile
• SMILES: Cc1c(/C=C2\SC(=O)N(CC(=O)N3CCC(C)CC3)C2=O)c2ccccc2n1Cc1ccccc1C#N
• InChI: InChI=1S/C29H28N4O3S/c1-19-11-13-31(14-12-19)27(34)18-33-28(35)26(37-29(33)36)15-24-20(2)32(25-10-6-5-9-23(24)25)17-22-8-4-3-7-21(22)16-30/h3-10,15,19H,11-14,17-18H2,1-2H3/b26-15-
• InChIKey: RTFDNOOMGZCQFC-YSMPRRRNSA-N
• XLogP: 5.16
• TPSA: 86.41 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.64
LogP ≤ 5	5.16
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 2-[[2-methyl-3-[(Z)-[3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]benzonitrile?

The IUPAC name of 2-[[2-methyl-3-[(Z)-[3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]benzonitrile (CID 126282645) is 2-[[2-methyl-3-[(Z)-[3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]benzonitrile.

What is the SMILES notation for 2-[[2-methyl-3-[(Z)-[3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]benzonitrile?

The canonical SMILES for 2-[[2-methyl-3-[(Z)-[3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]benzonitrile is Cc1c(/C=C2\SC(=O)N(CC(=O)N3CCC(C)CC3)C2=O)c2ccccc2n1Cc1ccccc1C#N.

What is the InChIKey of 2-[[2-methyl-3-[(Z)-[3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]benzonitrile?

The InChIKey is RTFDNOOMGZCQFC-YSMPRRRNSA-N. The full InChI is InChI=1S/C29H28N4O3S/c1-19-11-13-31(14-12-19)27(34)18-33-28(35)26(37-29(33)36)15-24-20(2)32(25-10-6-5-9-23(24)25)17-22-8-4-3-7-21(22)16-30/h3-10,15,19H,11-14,17-18H2,1-2H3/b26-15-.

What are the key properties of 2-[[2-methyl-3-[(Z)-[3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]benzonitrile?

2-[[2-methyl-3-[(Z)-[3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]benzonitrile has a molecular weight of 512.64 g/mol, XLogP of 5.16, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-methyl-3-[(Z)-[3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 126282645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).