(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-7-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-2-one

C30H29N5O2S — CID 86268879

About (3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-7-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-2-one

(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-7-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-2-one (PubChem CID 86268879) has the molecular formula C30H29N5O2S and a molecular weight of 523.66 g/mol. Its IUPAC name is (3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-7-(2-phenyl-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]-7-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-2-one
• PubChem CID: 86268879
• Molecular Formula: C30H29N5O2S
• Molecular Weight: 523.66 g/mol
• Exact Mass: 523.20
• IUPAC Name: (3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-7-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-2-one
• SMILES: Cc1[nH]c(/C=C2\C(=O)Nc3c2cccc3-c2csc(-c3ccccc3)n2)c(C)c1C(=O)N1CCN(C)CC1
• InChI: InChI=1S/C30H29N5O2S/c1-18-24(31-19(2)26(18)30(37)35-14-12-34(3)13-15-35)16-23-21-10-7-11-22(27(21)33-28(23)36)25-17-38-29(32-25)20-8-5-4-6-9-20/h4-11,16-17,31H,12-15H2,1-3H3,(H,33,36)/b23-16-
• InChIKey: KLANLBXARIECSL-KQWNVCNZSA-N
• XLogP: 5.30
• TPSA: 81.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.66
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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]-7-(2-phenyl-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]-7-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-2-one (CID 86268879) is (3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-7-(2-phenyl-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]-7-(2-phenyl-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]-7-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-2-one is Cc1[nH]c(/C=C2\C(=O)Nc3c2cccc3-c2csc(-c3ccccc3)n2)c(C)c1C(=O)N1CCN(C)CC1.

What is the InChIKey of (3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-7-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-2-one?

The InChIKey is KLANLBXARIECSL-KQWNVCNZSA-N. The full InChI is InChI=1S/C30H29N5O2S/c1-18-24(31-19(2)26(18)30(37)35-14-12-34(3)13-15-35)16-23-21-10-7-11-22(27(21)33-28(23)36)25-17-38-29(32-25)20-8-5-4-6-9-20/h4-11,16-17,31H,12-15H2,1-3H3,(H,33,36)/b23-16-.

What are the key properties of (3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-7-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-2-one?

(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-7-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-2-one has a molecular weight of 523.66 g/mol, XLogP of 5.30, 4 rotatable bonds, 2 hydrogen bond donors, and 5 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]-7-(2-phenyl-1,3-thiazol-4-yl)-1H-indol-2-one is sourced from PubChem (CID 86268879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).