5-[[2-[4-[[[2-(1H-indol-5-yl)quinolin-3-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

C32H29N7O2S — CID 154062392

About 5-[[2-[4-[[[2-(1H-indol-5-yl)quinolin-3-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

5-[[2-[4-[[[2-(1H-indol-5-yl)quinolin-3-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 154062392) has the molecular formula C32H29N7O2S and a molecular weight of 575.70 g/mol. Its IUPAC name is 5-[[2-[4-[[[2-(1H-indol-5-yl)quinolin-3-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[[2-[4-[[[2-(1H-indol-5-yl)quinolin-3-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 154062392
• Molecular Formula: C32H29N7O2S
• Molecular Weight: 575.70 g/mol
• Exact Mass: 575.21
• IUPAC Name: 5-[[2-[4-[[[2-(1H-indol-5-yl)quinolin-3-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: O=C1NC(=O)C(=Cc2ccnc(N3CCC(CNCc4cc5ccccc5nc4-c4ccc5[nH]ccc5c4)CC3)n2)S1
• InChI: InChI=1S/C32H29N7O2S/c40-30-28(42-32(41)38-30)17-25-8-12-35-31(36-25)39-13-9-20(10-14-39)18-33-19-24-16-21-3-1-2-4-27(21)37-29(24)23-5-6-26-22(15-23)7-11-34-26/h1-8,11-12,15-17,20,33-34H,9-10,13-14,18-19H2,(H,38,40,41)
• InChIKey: YVGAQBJMIFEMKW-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 115.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.70
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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 5-[[2-[4-[[[2-(1H-indol-5-yl)quinolin-3-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of 5-[[2-[4-[[[2-(1H-indol-5-yl)quinolin-3-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 154062392) is 5-[[2-[4-[[[2-(1H-indol-5-yl)quinolin-3-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for 5-[[2-[4-[[[2-(1H-indol-5-yl)quinolin-3-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for 5-[[2-[4-[[[2-(1H-indol-5-yl)quinolin-3-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)C(=Cc2ccnc(N3CCC(CNCc4cc5ccccc5nc4-c4ccc5[nH]ccc5c4)CC3)n2)S1.

What is the InChIKey of 5-[[2-[4-[[[2-(1H-indol-5-yl)quinolin-3-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is YVGAQBJMIFEMKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N7O2S/c40-30-28(42-32(41)38-30)17-25-8-12-35-31(36-25)39-13-9-20(10-14-39)18-33-19-24-16-21-3-1-2-4-27(21)37-29(24)23-5-6-26-22(15-23)7-11-34-26/h1-8,11-12,15-17,20,33-34H,9-10,13-14,18-19H2,(H,38,40,41).

What are the key properties of 5-[[2-[4-[[[2-(1H-indol-5-yl)quinolin-3-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?

5-[[2-[4-[[[2-(1H-indol-5-yl)quinolin-3-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 575.70 g/mol, XLogP of 5.50, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-[4-[[[2-(1H-indol-5-yl)quinolin-3-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 154062392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).