3-[2-(1H-indol-3-yl)ethyl]-5-[(2-methoxy-4-pyrrolidin-1-ylphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one

C31H30N4O2S — CID 3434872

About 3-[2-(1H-indol-3-yl)ethyl]-5-[(2-methoxy-4-pyrrolidin-1-ylphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one

3-[2-(1H-indol-3-yl)ethyl]-5-[(2-methoxy-4-pyrrolidin-1-ylphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one (PubChem CID 3434872) has the molecular formula C31H30N4O2S and a molecular weight of 522.67 g/mol. Its IUPAC name is 3-[2-(1H-indol-3-yl)ethyl]-5-[(2-methoxy-4-pyrrolidin-1-ylphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-[2-(1H-indol-3-yl)ethyl]-5-[(2-methoxy-4-pyrrolidin-1-ylphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
• PubChem CID: 3434872
• Molecular Formula: C31H30N4O2S
• Molecular Weight: 522.67 g/mol
• Exact Mass: 522.21
• IUPAC Name: 3-[2-(1H-indol-3-yl)ethyl]-5-[(2-methoxy-4-pyrrolidin-1-ylphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
• SMILES: COc1cc(N2CCCC2)ccc1C=C1S/C(=N\c2ccccc2)N(CCc2c[nH]c3ccccc23)C1=O
• InChI: InChI=1S/C31H30N4O2S/c1-37-28-20-25(34-16-7-8-17-34)14-13-22(28)19-29-30(36)35(31(38-29)33-24-9-3-2-4-10-24)18-15-23-21-32-27-12-6-5-11-26(23)27/h2-6,9-14,19-21,32H,7-8,15-18H2,1H3/b29-19?,33-31-
• InChIKey: HXKXQQVYEMMREV-AIZYIBKVSA-N
• XLogP: 6.62
• TPSA: 60.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.67
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1H-indol-3-yl)ethyl]-5-[(2-methoxy-4-pyrrolidin-1-ylphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one?

The IUPAC name of 3-[2-(1H-indol-3-yl)ethyl]-5-[(2-methoxy-4-pyrrolidin-1-ylphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one (CID 3434872) is 3-[2-(1H-indol-3-yl)ethyl]-5-[(2-methoxy-4-pyrrolidin-1-ylphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one.

What is the SMILES notation for 3-[2-(1H-indol-3-yl)ethyl]-5-[(2-methoxy-4-pyrrolidin-1-ylphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one?

The canonical SMILES for 3-[2-(1H-indol-3-yl)ethyl]-5-[(2-methoxy-4-pyrrolidin-1-ylphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one is COc1cc(N2CCCC2)ccc1C=C1S/C(=N\c2ccccc2)N(CCc2c[nH]c3ccccc23)C1=O.

What is the InChIKey of 3-[2-(1H-indol-3-yl)ethyl]-5-[(2-methoxy-4-pyrrolidin-1-ylphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one?

The InChIKey is HXKXQQVYEMMREV-AIZYIBKVSA-N. The full InChI is InChI=1S/C31H30N4O2S/c1-37-28-20-25(34-16-7-8-17-34)14-13-22(28)19-29-30(36)35(31(38-29)33-24-9-3-2-4-10-24)18-15-23-21-32-27-12-6-5-11-26(23)27/h2-6,9-14,19-21,32H,7-8,15-18H2,1H3/b29-19?,33-31-.

What are the key properties of 3-[2-(1H-indol-3-yl)ethyl]-5-[(2-methoxy-4-pyrrolidin-1-ylphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one?

3-[2-(1H-indol-3-yl)ethyl]-5-[(2-methoxy-4-pyrrolidin-1-ylphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one has a molecular weight of 522.67 g/mol, XLogP of 6.62, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(1H-indol-3-yl)ethyl]-5-[(2-methoxy-4-pyrrolidin-1-ylphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 3434872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).