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

C28H29IN4O4S — CID 59077616

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

(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-[(3-iodophenyl)methylsulfonyl]-1H-indol-2-one (PubChem CID 59077616) has the molecular formula C28H29IN4O4S and a molecular weight of 644.54 g/mol. Its IUPAC name is (3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-[(3-iodophenyl)methylsulfonyl]-1H-indol-2-one.

Molecular Properties

• Compound Name: (3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-[(3-iodophenyl)methylsulfonyl]-1H-indol-2-one
• PubChem CID: 59077616
• Molecular Formula: C28H29IN4O4S
• Molecular Weight: 644.54 g/mol
• Exact Mass: 644.10
• IUPAC Name: (3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-[(3-iodophenyl)methylsulfonyl]-1H-indol-2-one
• SMILES: Cc1[nH]c(/C=C2\C(=O)Nc3ccc(S(=O)(=O)Cc4cccc(I)c4)cc32)c(C)c1C(=O)N1CCN(C)CC1
• InChI: InChI=1S/C28H29IN4O4S/c1-17-25(30-18(2)26(17)28(35)33-11-9-32(3)10-12-33)15-23-22-14-21(7-8-24(22)31-27(23)34)38(36,37)16-19-5-4-6-20(29)13-19/h4-8,13-15,30H,9-12,16H2,1-3H3,(H,31,34)/b23-15-
• InChIKey: RZFMNYQYZLZBFK-HAHDFKILSA-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 (3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-[(3-iodophenyl)methylsulfonyl]-1H-indol-2-one?

The IUPAC name of (3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-[(3-iodophenyl)methylsulfonyl]-1H-indol-2-one (CID 59077616) is (3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-[(3-iodophenyl)methylsulfonyl]-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-[(3-iodophenyl)methylsulfonyl]-1H-indol-2-one?

The canonical SMILES for (3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-[(3-iodophenyl)methylsulfonyl]-1H-indol-2-one is Cc1[nH]c(/C=C2\C(=O)Nc3ccc(S(=O)(=O)Cc4cccc(I)c4)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-[(3-iodophenyl)methylsulfonyl]-1H-indol-2-one?

The InChIKey is RZFMNYQYZLZBFK-HAHDFKILSA-N. The full InChI is InChI=1S/C28H29IN4O4S/c1-17-25(30-18(2)26(17)28(35)33-11-9-32(3)10-12-33)15-23-22-14-21(7-8-24(22)31-27(23)34)38(36,37)16-19-5-4-6-20(29)13-19/h4-8,13-15,30H,9-12,16H2,1-3H3,(H,31,34)/b23-15-.

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

(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-[(3-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 (3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-[(3-iodophenyl)methylsulfonyl]-1H-indol-2-one is sourced from PubChem (CID 59077616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).