(3E)-N-(3-chlorophenyl)-3-[[5-[[ethenylsulfonyl(methyl)amino]methyl]-3-methyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-N-methyl-2-oxo-1H-indole-5-sulfonamide

C31H35ClN6O6S2 — CID 129257227

About (3E)-N-(3-chlorophenyl)-3-[[5-[[ethenylsulfonyl(methyl)amino]methyl]-3-methyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-N-methyl-2-oxo-1H-indole-5-sulfonamide

(3E)-N-(3-chlorophenyl)-3-[[5-[[ethenylsulfonyl(methyl)amino]methyl]-3-methyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-N-methyl-2-oxo-1H-indole-5-sulfonamide (PubChem CID 129257227) has the molecular formula C31H35ClN6O6S2 and a molecular weight of 687.24 g/mol. Its IUPAC name is (3E)-N-(3-chlorophenyl)-3-[[5-[[ethenylsulfonyl(methyl)amino]methyl]-3-methyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-N-methyl-2-oxo-1H-indole-5-sulfonamide.

Molecular Properties

• Compound Name: (3E)-N-(3-chlorophenyl)-3-[[5-[[ethenylsulfonyl(methyl)amino]methyl]-3-methyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-N-methyl-2-oxo-1H-indole-5-sulfonamide
• PubChem CID: 129257227
• Molecular Formula: C31H35ClN6O6S2
• Molecular Weight: 687.24 g/mol
• Exact Mass: 686.17
• IUPAC Name: (3E)-N-(3-chlorophenyl)-3-[[5-[[ethenylsulfonyl(methyl)amino]methyl]-3-methyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-N-methyl-2-oxo-1H-indole-5-sulfonamide
• SMILES: C=CS(=O)(=O)N(C)Cc1[nH]c(/C=C2/C(=O)Nc3ccc(S(=O)(=O)N(C)c4cccc(Cl)c4)cc32)c(C)c1C(=O)N1CCN(C)CC1
• InChI: InChI=1S/C31H35ClN6O6S2/c1-6-45(41,42)36(4)19-28-29(31(40)38-14-12-35(3)13-15-38)20(2)27(33-28)18-25-24-17-23(10-11-26(24)34-30(25)39)46(43,44)37(5)22-9-7-8-21(32)16-22/h6-11,16-18,33H,1,12-15,19H2,2-5H3,(H,34,39)/b25-18+
• InChIKey: FMFMYAJDXCJVLR-XIEYBQDHSA-N
• XLogP: 3.59
• TPSA: 143.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	687.24
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3E)-N-(3-chlorophenyl)-3-[[5-[[ethenylsulfonyl(methyl)amino]methyl]-3-methyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-N-methyl-2-oxo-1H-indole-5-sulfonamide?

The IUPAC name of (3E)-N-(3-chlorophenyl)-3-[[5-[[ethenylsulfonyl(methyl)amino]methyl]-3-methyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-N-methyl-2-oxo-1H-indole-5-sulfonamide (CID 129257227) is (3E)-N-(3-chlorophenyl)-3-[[5-[[ethenylsulfonyl(methyl)amino]methyl]-3-methyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-N-methyl-2-oxo-1H-indole-5-sulfonamide.

What is the SMILES notation for (3E)-N-(3-chlorophenyl)-3-[[5-[[ethenylsulfonyl(methyl)amino]methyl]-3-methyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-N-methyl-2-oxo-1H-indole-5-sulfonamide?

The canonical SMILES for (3E)-N-(3-chlorophenyl)-3-[[5-[[ethenylsulfonyl(methyl)amino]methyl]-3-methyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-N-methyl-2-oxo-1H-indole-5-sulfonamide is C=CS(=O)(=O)N(C)Cc1[nH]c(/C=C2/C(=O)Nc3ccc(S(=O)(=O)N(C)c4cccc(Cl)c4)cc32)c(C)c1C(=O)N1CCN(C)CC1.

What is the InChIKey of (3E)-N-(3-chlorophenyl)-3-[[5-[[ethenylsulfonyl(methyl)amino]methyl]-3-methyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-N-methyl-2-oxo-1H-indole-5-sulfonamide?

The InChIKey is FMFMYAJDXCJVLR-XIEYBQDHSA-N. The full InChI is InChI=1S/C31H35ClN6O6S2/c1-6-45(41,42)36(4)19-28-29(31(40)38-14-12-35(3)13-15-38)20(2)27(33-28)18-25-24-17-23(10-11-26(24)34-30(25)39)46(43,44)37(5)22-9-7-8-21(32)16-22/h6-11,16-18,33H,1,12-15,19H2,2-5H3,(H,34,39)/b25-18+.

What are the key properties of (3E)-N-(3-chlorophenyl)-3-[[5-[[ethenylsulfonyl(methyl)amino]methyl]-3-methyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-N-methyl-2-oxo-1H-indole-5-sulfonamide?

(3E)-N-(3-chlorophenyl)-3-[[5-[[ethenylsulfonyl(methyl)amino]methyl]-3-methyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-N-methyl-2-oxo-1H-indole-5-sulfonamide has a molecular weight of 687.24 g/mol, XLogP of 3.59, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-N-(3-chlorophenyl)-3-[[5-[[ethenylsulfonyl(methyl)amino]methyl]-3-methyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-N-methyl-2-oxo-1H-indole-5-sulfonamide is sourced from PubChem (CID 129257227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).