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

C31H32N6O2 — CID 90452946

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

(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(5-methyl-1-phenylpyrazol-4-yl)-1H-indol-2-one (PubChem CID 90452946) has the molecular formula C31H32N6O2 and a molecular weight of 520.64 g/mol. Its IUPAC name is (3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(5-methyl-1-phenylpyrazol-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-(5-methyl-1-phenylpyrazol-4-yl)-1H-indol-2-one
• PubChem CID: 90452946
• Molecular Formula: C31H32N6O2
• Molecular Weight: 520.64 g/mol
• Exact Mass: 520.26
• IUPAC Name: (3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(5-methyl-1-phenylpyrazol-4-yl)-1H-indol-2-one
• SMILES: Cc1[nH]c(/C=C2\C(=O)Nc3ccc(-c4cnn(-c5ccccc5)c4C)cc32)c(C)c1C(=O)N1CCN(C)CC1
• InChI: InChI=1S/C31H32N6O2/c1-19-28(33-20(2)29(19)31(39)36-14-12-35(4)13-15-36)17-25-24-16-22(10-11-27(24)34-30(25)38)26-18-32-37(21(26)3)23-8-6-5-7-9-23/h5-11,16-18,33H,12-15H2,1-4H3,(H,34,38)/b25-17-
• InChIKey: KMIZDLJUMTWDFW-UQQQWYQISA-N
• XLogP: 4.67
• TPSA: 86.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.64
LogP ≤ 5	4.67
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]-5-(5-methyl-1-phenylpyrazol-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-(5-methyl-1-phenylpyrazol-4-yl)-1H-indol-2-one (CID 90452946) is (3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(5-methyl-1-phenylpyrazol-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-(5-methyl-1-phenylpyrazol-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-(5-methyl-1-phenylpyrazol-4-yl)-1H-indol-2-one is Cc1[nH]c(/C=C2\C(=O)Nc3ccc(-c4cnn(-c5ccccc5)c4C)cc32)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]-5-(5-methyl-1-phenylpyrazol-4-yl)-1H-indol-2-one?

The InChIKey is KMIZDLJUMTWDFW-UQQQWYQISA-N. The full InChI is InChI=1S/C31H32N6O2/c1-19-28(33-20(2)29(19)31(39)36-14-12-35(4)13-15-36)17-25-24-16-22(10-11-27(24)34-30(25)38)26-18-32-37(21(26)3)23-8-6-5-7-9-23/h5-11,16-18,33H,12-15H2,1-4H3,(H,34,38)/b25-17-.

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

(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(5-methyl-1-phenylpyrazol-4-yl)-1H-indol-2-one has a molecular weight of 520.64 g/mol, XLogP of 4.67, 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]-5-(5-methyl-1-phenylpyrazol-4-yl)-1H-indol-2-one is sourced from PubChem (CID 90452946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).