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

C28H29IN4O4S — CID 91207759

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

3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-[(2-iodophenyl)methylsulfonyl]-1H-indol-2-one (PubChem CID 91207759) has the molecular formula C28H29IN4O4S and a molecular weight of 644.54 g/mol. Its IUPAC name is 3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-[(2-iodophenyl)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-iodophenyl)methylsulfonyl]-1H-indol-2-one
• PubChem CID: 91207759
• Molecular Formula: C28H29IN4O4S
• Molecular Weight: 644.54 g/mol
• Exact Mass: 644.10
• IUPAC Name: 3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-[(2-iodophenyl)methylsulfonyl]-1H-indol-2-one
• SMILES: Cc1[nH]c(C=C2C(=O)Nc3ccc(S(=O)(=O)Cc4ccccc4I)cc32)c(C)c1C(=O)N1CCN(C)CC1
• InChI: InChI=1S/C28H29IN4O4S/c1-17-25(30-18(2)26(17)28(35)33-12-10-32(3)11-13-33)15-22-21-14-20(8-9-24(21)31-27(22)34)38(36,37)16-19-6-4-5-7-23(19)29/h4-9,14-15,30H,10-13,16H2,1-3H3,(H,31,34)
• InChIKey: OHFZEBAMVGSHEK-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 102.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	644.54
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'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-iodophenyl)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-iodophenyl)methylsulfonyl]-1H-indol-2-one (CID 91207759) is 3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-[(2-iodophenyl)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-iodophenyl)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-iodophenyl)methylsulfonyl]-1H-indol-2-one is Cc1[nH]c(C=C2C(=O)Nc3ccc(S(=O)(=O)Cc4ccccc4I)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-iodophenyl)methylsulfonyl]-1H-indol-2-one?

The InChIKey is OHFZEBAMVGSHEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29IN4O4S/c1-17-25(30-18(2)26(17)28(35)33-12-10-32(3)11-13-33)15-22-21-14-20(8-9-24(21)31-27(22)34)38(36,37)16-19-6-4-5-7-23(19)29/h4-9,14-15,30H,10-13,16H2,1-3H3,(H,31,34).

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

3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-[(2-iodophenyl)methylsulfonyl]-1H-indol-2-one has a molecular weight of 644.54 g/mol, XLogP of 4.09, 5 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-iodophenyl)methylsulfonyl]-1H-indol-2-one is sourced from PubChem (CID 91207759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).