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

C28H26N6O2S — CID 71028538

About (3Z)-3-[[3,5-dimethyl-4-(piperazine-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-(piperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(2-pyridin-3-yl-1,3-thiazol-4-yl)-1H-indol-2-one (PubChem CID 71028538) has the molecular formula C28H26N6O2S and a molecular weight of 510.62 g/mol. Its IUPAC name is (3Z)-3-[[3,5-dimethyl-4-(piperazine-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-(piperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(2-pyridin-3-yl-1,3-thiazol-4-yl)-1H-indol-2-one
• PubChem CID: 71028538
• Molecular Formula: C28H26N6O2S
• Molecular Weight: 510.62 g/mol
• Exact Mass: 510.18
• IUPAC Name: (3Z)-3-[[3,5-dimethyl-4-(piperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(2-pyridin-3-yl-1,3-thiazol-4-yl)-1H-indol-2-one
• SMILES: Cc1[nH]c(/C=C2\C(=O)Nc3ccc(-c4csc(-c5cccnc5)n4)cc32)c(C)c1C(=O)N1CCNCC1
• InChI: InChI=1S/C28H26N6O2S/c1-16-23(31-17(2)25(16)28(36)34-10-8-29-9-11-34)13-21-20-12-18(5-6-22(20)32-26(21)35)24-15-37-27(33-24)19-4-3-7-30-14-19/h3-7,12-15,29,31H,8-11H2,1-2H3,(H,32,35)/b21-13-
• InChIKey: WKLMGOMVPXSPQY-BKUYFWCQSA-N
• XLogP: 4.36
• TPSA: 103.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.62
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	3
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-(piperazine-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-(piperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(2-pyridin-3-yl-1,3-thiazol-4-yl)-1H-indol-2-one (CID 71028538) is (3Z)-3-[[3,5-dimethyl-4-(piperazine-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-(piperazine-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-(piperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(2-pyridin-3-yl-1,3-thiazol-4-yl)-1H-indol-2-one is Cc1[nH]c(/C=C2\C(=O)Nc3ccc(-c4csc(-c5cccnc5)n4)cc32)c(C)c1C(=O)N1CCNCC1.

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

The InChIKey is WKLMGOMVPXSPQY-BKUYFWCQSA-N. The full InChI is InChI=1S/C28H26N6O2S/c1-16-23(31-17(2)25(16)28(36)34-10-8-29-9-11-34)13-21-20-12-18(5-6-22(20)32-26(21)35)24-15-37-27(33-24)19-4-3-7-30-14-19/h3-7,12-15,29,31H,8-11H2,1-2H3,(H,32,35)/b21-13-.

What are the key properties of (3Z)-3-[[3,5-dimethyl-4-(piperazine-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-(piperazine-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 510.62 g/mol, XLogP of 4.36, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-3-[[3,5-dimethyl-4-(piperazine-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 71028538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).