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

C34H34N4O4S — CID 85327659

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

3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-[(2-phenylphenyl)methylsulfonyl]-1H-indol-2-one (PubChem CID 85327659) has the molecular formula C34H34N4O4S and a molecular weight of 594.74 g/mol. Its IUPAC name is 3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-[(2-phenylphenyl)methylsulfonyl]-1H-indol-2-one.

Molecular Properties

• Compound Name: 3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-[(2-phenylphenyl)methylsulfonyl]-1H-indol-2-one
• PubChem CID: 85327659
• Molecular Formula: C34H34N4O4S
• Molecular Weight: 594.74 g/mol
• Exact Mass: 594.23
• IUPAC Name: 3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-[(2-phenylphenyl)methylsulfonyl]-1H-indol-2-one
• SMILES: Cc1[nH]c(C=C2C(=O)Nc3ccc(S(=O)(=O)Cc4ccccc4-c4ccccc4)cc32)c(C)c1C(=O)N1CCN(C)CC1
• InChI: InChI=1S/C34H34N4O4S/c1-22-31(35-23(2)32(22)34(40)38-17-15-37(3)16-18-38)20-29-28-19-26(13-14-30(28)36-33(29)39)43(41,42)21-25-11-7-8-12-27(25)24-9-5-4-6-10-24/h4-14,19-20,35H,15-18,21H2,1-3H3,(H,36,39)
• InChIKey: WDXOURGJODQJOL-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 102.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.74
LogP ≤ 5	5.15
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 3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-[(2-phenylphenyl)methylsulfonyl]-1H-indol-2-one?

The IUPAC name of 3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-[(2-phenylphenyl)methylsulfonyl]-1H-indol-2-one (CID 85327659) is 3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-[(2-phenylphenyl)methylsulfonyl]-1H-indol-2-one.

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

The canonical SMILES for 3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-[(2-phenylphenyl)methylsulfonyl]-1H-indol-2-one is Cc1[nH]c(C=C2C(=O)Nc3ccc(S(=O)(=O)Cc4ccccc4-c4ccccc4)cc32)c(C)c1C(=O)N1CCN(C)CC1.

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

The InChIKey is WDXOURGJODQJOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N4O4S/c1-22-31(35-23(2)32(22)34(40)38-17-15-37(3)16-18-38)20-29-28-19-26(13-14-30(28)36-33(29)39)43(41,42)21-25-11-7-8-12-27(25)24-9-5-4-6-10-24/h4-14,19-20,35H,15-18,21H2,1-3H3,(H,36,39).

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

3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-[(2-phenylphenyl)methylsulfonyl]-1H-indol-2-one has a molecular weight of 594.74 g/mol, XLogP of 5.15, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-[(2-phenylphenyl)methylsulfonyl]-1H-indol-2-one is sourced from PubChem (CID 85327659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).