(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-2-one

C24H19N3OS — CID 85472327

About (3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-2-one

(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-2-one (PubChem CID 85472327) has the molecular formula C24H19N3OS and a molecular weight of 397.50 g/mol. Its IUPAC name is (3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-2-one.

Molecular Properties

• Compound Name: (3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-2-one
• PubChem CID: 85472327
• Molecular Formula: C24H19N3OS
• Molecular Weight: 397.50 g/mol
• Exact Mass: 397.12
• IUPAC Name: (3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-2-one
• SMILES: Cc1cc(C)c(/C=C2\C(=O)Nc3ccc(-c4csc(-c5ccccc5)n4)cc32)[nH]1
• InChI: InChI=1S/C24H19N3OS/c1-14-10-15(2)25-21(14)12-19-18-11-17(8-9-20(18)26-23(19)28)22-13-29-24(27-22)16-6-4-3-5-7-16/h3-13,25H,1-2H3,(H,26,28)/b19-12-
• InChIKey: CHMOUYAFYKTAIP-UNOMPAQXSA-N
• XLogP: 5.91
• TPSA: 57.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	397.50
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-2-one?

The IUPAC name of (3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-2-one (CID 85472327) is (3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-2-one.

What is the SMILES notation for (3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-2-one?

The canonical SMILES for (3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-2-one is Cc1cc(C)c(/C=C2\C(=O)Nc3ccc(-c4csc(-c5ccccc5)n4)cc32)[nH]1.

What is the InChIKey of (3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-2-one?

The InChIKey is CHMOUYAFYKTAIP-UNOMPAQXSA-N. The full InChI is InChI=1S/C24H19N3OS/c1-14-10-15(2)25-21(14)12-19-18-11-17(8-9-20(18)26-23(19)28)22-13-29-24(27-22)16-6-4-3-5-7-16/h3-13,25H,1-2H3,(H,26,28)/b19-12-.

What are the key properties of (3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-2-one?

(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-2-one has a molecular weight of 397.50 g/mol, XLogP of 5.91, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-5-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-2-one is sourced from PubChem (CID 85472327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).