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

C29H28N6O2S — CID 25225152

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

(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(2-pyridin-3-yl-1,3-thiazol-4-yl)-1H-indol-2-one (PubChem CID 25225152) has the molecular formula C29H28N6O2S and a molecular weight of 524.60 g/mol. Its IUPAC name is (3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(2-pyridin-3-yl-1,3-thiazol-4-yl)-1H-indol-2-one.

Molecular Properties

• Compound Name: (3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(2-pyridin-3-yl-1,3-thiazol-4-yl)-1H-indol-2-one
• PubChem CID: 25225152
• Molecular Formula: C29H28N6O2S
• Molecular Weight: 524.60 g/mol
• Exact Mass: 524.20
• IUPAC Name: (3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(2-pyridin-3-yl-1,3-thiazol-4-yl)-1H-indol-2-one
• SMILES: CC1=C(NC(=C1C(=O)N2CCN(CC2)C)C)/C=C\3/C4=C(C=CC(=C4)C5=CSC(=N5)C6=CN=CC=C6)NC3=O
• InChI: InChI=1S/C29H28N6O2S/c1-17-24(31-18(2)26(17)29(37)35-11-9-34(3)10-12-35)14-22-21-13-19(6-7-23(21)32-27(22)36)25-16-38-28(33-25)20-5-4-8-30-15-20/h4-8,13-16,31H,9-12H2,1-3H3,(H,32,36)/b22-14-
• InChIKey: GXGMEADAVSWYKI-HMAPJEAMSA-N
• XLogP: 3.00
• TPSA: 122.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: 923

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.60
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(2-pyridin-3-yl-1,3-thiazol-4-yl)-1H-indol-2-one?

The IUPAC name of (3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(2-pyridin-3-yl-1,3-thiazol-4-yl)-1H-indol-2-one (CID 25225152) is (3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(2-pyridin-3-yl-1,3-thiazol-4-yl)-1H-indol-2-one.

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

The canonical SMILES for (3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(2-pyridin-3-yl-1,3-thiazol-4-yl)-1H-indol-2-one is CC1=C(NC(=C1C(=O)N2CCN(CC2)C)C)/C=C\3/C4=C(C=CC(=C4)C5=CSC(=N5)C6=CN=CC=C6)NC3=O.

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

The InChIKey is GXGMEADAVSWYKI-HMAPJEAMSA-N. The full InChI is InChI=1S/C29H28N6O2S/c1-17-24(31-18(2)26(17)29(37)35-11-9-34(3)10-12-35)14-22-21-13-19(6-7-23(21)32-27(22)36)25-16-38-28(33-25)20-5-4-8-30-15-20/h4-8,13-16,31H,9-12H2,1-3H3,(H,32,36)/b22-14-.

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

(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(2-pyridin-3-yl-1,3-thiazol-4-yl)-1H-indol-2-one has a molecular weight of 524.60 g/mol, XLogP of 3.00, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(2-pyridin-3-yl-1,3-thiazol-4-yl)-1H-indol-2-one is sourced from PubChem (CID 25225152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).