(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(2-methylprop-2-enylsulfonyl)-5,6-dihydro-1H-indol-2-one

C25H32N4O4S — CID 59078858

About (3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(2-methylprop-2-enylsulfonyl)-5,6-dihydro-1H-indol-2-one

(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(2-methylprop-2-enylsulfonyl)-5,6-dihydro-1H-indol-2-one (PubChem CID 59078858) has the molecular formula C25H32N4O4S and a molecular weight of 484.62 g/mol. Its IUPAC name is (3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(2-methylprop-2-enylsulfonyl)-5,6-dihydro-1H-indol-2-one.

Molecular Properties

• Compound Name: (3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(2-methylprop-2-enylsulfonyl)-5,6-dihydro-1H-indol-2-one
• PubChem CID: 59078858
• Molecular Formula: C25H32N4O4S
• Molecular Weight: 484.62 g/mol
• Exact Mass: 484.21
• IUPAC Name: (3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(2-methylprop-2-enylsulfonyl)-5,6-dihydro-1H-indol-2-one
• SMILES: C=C(C)CS(=O)(=O)C1C=C2C(=CC1)NC(=O)/C2=C\c1[nH]c(C)c(C(=O)N2CCN(C)CC2)c1C
• InChI: InChI=1S/C25H32N4O4S/c1-15(2)14-34(32,33)18-6-7-21-19(12-18)20(24(30)27-21)13-22-16(3)23(17(4)26-22)25(31)29-10-8-28(5)9-11-29/h7,12-13,18,26H,1,6,8-11,14H2,2-5H3,(H,27,30)/b20-13-
• InChIKey: SKEZJXLMMSTSGW-MOSHPQCFSA-N
• XLogP: 2.11
• TPSA: 102.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.62
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', '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-(2-methylprop-2-enylsulfonyl)-5,6-dihydro-1H-indol-2-one?

The IUPAC name of (3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(2-methylprop-2-enylsulfonyl)-5,6-dihydro-1H-indol-2-one (CID 59078858) is (3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(2-methylprop-2-enylsulfonyl)-5,6-dihydro-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-(2-methylprop-2-enylsulfonyl)-5,6-dihydro-1H-indol-2-one?

The canonical SMILES for (3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(2-methylprop-2-enylsulfonyl)-5,6-dihydro-1H-indol-2-one is C=C(C)CS(=O)(=O)C1C=C2C(=CC1)NC(=O)/C2=C\c1[nH]c(C)c(C(=O)N2CCN(C)CC2)c1C.

What is the InChIKey of (3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(2-methylprop-2-enylsulfonyl)-5,6-dihydro-1H-indol-2-one?

The InChIKey is SKEZJXLMMSTSGW-MOSHPQCFSA-N. The full InChI is InChI=1S/C25H32N4O4S/c1-15(2)14-34(32,33)18-6-7-21-19(12-18)20(24(30)27-21)13-22-16(3)23(17(4)26-22)25(31)29-10-8-28(5)9-11-29/h7,12-13,18,26H,1,6,8-11,14H2,2-5H3,(H,27,30)/b20-13-.

What are the key properties of (3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(2-methylprop-2-enylsulfonyl)-5,6-dihydro-1H-indol-2-one?

(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(2-methylprop-2-enylsulfonyl)-5,6-dihydro-1H-indol-2-one has a molecular weight of 484.62 g/mol, XLogP of 2.11, 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-(2-methylprop-2-enylsulfonyl)-5,6-dihydro-1H-indol-2-one is sourced from PubChem (CID 59078858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).