4-[5-[3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]pyrazol-1-yl]benzonitrile

C31H29N7O2 — CID 123333457

About 4-[5-[3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]pyrazol-1-yl]benzonitrile

4-[5-[3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]pyrazol-1-yl]benzonitrile (PubChem CID 123333457) has the molecular formula C31H29N7O2 and a molecular weight of 531.62 g/mol. Its IUPAC name is 4-[5-[3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]pyrazol-1-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[5-[3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]pyrazol-1-yl]benzonitrile
• PubChem CID: 123333457
• Molecular Formula: C31H29N7O2
• Molecular Weight: 531.62 g/mol
• Exact Mass: 531.24
• IUPAC Name: 4-[5-[3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]pyrazol-1-yl]benzonitrile
• SMILES: Cc1[nH]c(C=C2C(=O)Nc3ccc(-c4ccnn4-c4ccc(C#N)cc4)cc32)c(C)c1C(=O)N1CCN(C)CC1
• InChI: InChI=1S/C31H29N7O2/c1-19-27(34-20(2)29(19)31(40)37-14-12-36(3)13-15-37)17-25-24-16-22(6-9-26(24)35-30(25)39)28-10-11-33-38(28)23-7-4-21(18-32)5-8-23/h4-11,16-17,34H,12-15H2,1-3H3,(H,35,39)
• InChIKey: GYCJIGYHTJSBAX-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 110.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.62
LogP ≤ 5	4.24
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 4-[5-[3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]pyrazol-1-yl]benzonitrile?

The IUPAC name of 4-[5-[3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]pyrazol-1-yl]benzonitrile (CID 123333457) is 4-[5-[3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]pyrazol-1-yl]benzonitrile.

What is the SMILES notation for 4-[5-[3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]pyrazol-1-yl]benzonitrile?

The canonical SMILES for 4-[5-[3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]pyrazol-1-yl]benzonitrile is Cc1[nH]c(C=C2C(=O)Nc3ccc(-c4ccnn4-c4ccc(C#N)cc4)cc32)c(C)c1C(=O)N1CCN(C)CC1.

What is the InChIKey of 4-[5-[3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]pyrazol-1-yl]benzonitrile?

The InChIKey is GYCJIGYHTJSBAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N7O2/c1-19-27(34-20(2)29(19)31(40)37-14-12-36(3)13-15-37)17-25-24-16-22(6-9-26(24)35-30(25)39)28-10-11-33-38(28)23-7-4-21(18-32)5-8-23/h4-11,16-17,34H,12-15H2,1-3H3,(H,35,39).

What are the key properties of 4-[5-[3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]pyrazol-1-yl]benzonitrile?

4-[5-[3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]pyrazol-1-yl]benzonitrile has a molecular weight of 531.62 g/mol, XLogP of 4.24, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]pyrazol-1-yl]benzonitrile is sourced from PubChem (CID 123333457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).