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

C28H29N5O6S — CID 85337935

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

3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-[(4-nitrophenyl)methylsulfonyl]-1H-indol-2-one (PubChem CID 85337935) has the molecular formula C28H29N5O6S and a molecular weight of 563.64 g/mol. Its IUPAC name is 3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-[(4-nitrophenyl)methylsulfonyl]-1H-indol-2-one.

Molecular Properties

• Compound Name: 3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-[(4-nitrophenyl)methylsulfonyl]-1H-indol-2-one
• PubChem CID: 85337935
• Molecular Formula: C28H29N5O6S
• Molecular Weight: 563.64 g/mol
• Exact Mass: 563.18
• IUPAC Name: 3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-[(4-nitrophenyl)methylsulfonyl]-1H-indol-2-one
• SMILES: Cc1[nH]c(C=C2C(=O)Nc3ccc(S(=O)(=O)Cc4ccc([N+](=O)[O-])cc4)cc32)c(C)c1C(=O)N1CCN(C)CC1
• InChI: InChI=1S/C28H29N5O6S/c1-17-25(29-18(2)26(17)28(35)32-12-10-31(3)11-13-32)15-23-22-14-21(8-9-24(22)30-27(23)34)40(38,39)16-19-4-6-20(7-5-19)33(36)37/h4-9,14-15,29H,10-13,16H2,1-3H3,(H,30,34)
• InChIKey: DDFBWSUQDRNPEM-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 145.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.64
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-[(4-nitrophenyl)methylsulfonyl]-1H-indol-2-one?

The IUPAC name of 3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-[(4-nitrophenyl)methylsulfonyl]-1H-indol-2-one (CID 85337935) is 3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-[(4-nitrophenyl)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-[(4-nitrophenyl)methylsulfonyl]-1H-indol-2-one?

The canonical SMILES for 3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-[(4-nitrophenyl)methylsulfonyl]-1H-indol-2-one is Cc1[nH]c(C=C2C(=O)Nc3ccc(S(=O)(=O)Cc4ccc([N+](=O)[O-])cc4)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-[(4-nitrophenyl)methylsulfonyl]-1H-indol-2-one?

The InChIKey is DDFBWSUQDRNPEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O6S/c1-17-25(29-18(2)26(17)28(35)32-12-10-31(3)11-13-32)15-23-22-14-21(8-9-24(22)30-27(23)34)40(38,39)16-19-4-6-20(7-5-19)33(36)37/h4-9,14-15,29H,10-13,16H2,1-3H3,(H,30,34).

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

3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-[(4-nitrophenyl)methylsulfonyl]-1H-indol-2-one has a molecular weight of 563.64 g/mol, XLogP of 3.39, 6 rotatable bonds, 2 hydrogen bond donors, and 7 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-[(4-nitrophenyl)methylsulfonyl]-1H-indol-2-one is sourced from PubChem (CID 85337935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).