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

C27H27N5O4S — CID 58779598

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

(3Z)-5-(2,3-dihydroindol-1-ylsulfonyl)-3-[[5-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one (PubChem CID 58779598) has the molecular formula C27H27N5O4S and a molecular weight of 517.61 g/mol. Its IUPAC name is (3Z)-5-(2,3-dihydroindol-1-ylsulfonyl)-3-[[5-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one.

Molecular Properties

• Compound Name: (3Z)-5-(2,3-dihydroindol-1-ylsulfonyl)-3-[[5-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one
• PubChem CID: 58779598
• Molecular Formula: C27H27N5O4S
• Molecular Weight: 517.61 g/mol
• Exact Mass: 517.18
• IUPAC Name: (3Z)-5-(2,3-dihydroindol-1-ylsulfonyl)-3-[[5-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one
• SMILES: CN1CCN(C(=O)c2ccc(/C=C3\C(=O)Nc4ccc(S(=O)(=O)N5CCc6ccccc65)cc43)[nH]2)CC1
• InChI: InChI=1S/C27H27N5O4S/c1-30-12-14-31(15-13-30)27(34)24-8-6-19(28-24)16-22-21-17-20(7-9-23(21)29-26(22)33)37(35,36)32-11-10-18-4-2-3-5-25(18)32/h2-9,16-17,28H,10-15H2,1H3,(H,29,33)/b22-16-
• InChIKey: CDOBVJXSTCRZRC-JWGURIENSA-N
• XLogP: 2.65
• TPSA: 105.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.61
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3Z)-5-(2,3-dihydroindol-1-ylsulfonyl)-3-[[5-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one?

The IUPAC name of (3Z)-5-(2,3-dihydroindol-1-ylsulfonyl)-3-[[5-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one (CID 58779598) is (3Z)-5-(2,3-dihydroindol-1-ylsulfonyl)-3-[[5-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one.

What is the SMILES notation for (3Z)-5-(2,3-dihydroindol-1-ylsulfonyl)-3-[[5-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one?

The canonical SMILES for (3Z)-5-(2,3-dihydroindol-1-ylsulfonyl)-3-[[5-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one is CN1CCN(C(=O)c2ccc(/C=C3\C(=O)Nc4ccc(S(=O)(=O)N5CCc6ccccc65)cc43)[nH]2)CC1.

What is the InChIKey of (3Z)-5-(2,3-dihydroindol-1-ylsulfonyl)-3-[[5-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one?

The InChIKey is CDOBVJXSTCRZRC-JWGURIENSA-N. The full InChI is InChI=1S/C27H27N5O4S/c1-30-12-14-31(15-13-30)27(34)24-8-6-19(28-24)16-22-21-17-20(7-9-23(21)29-26(22)33)37(35,36)32-11-10-18-4-2-3-5-25(18)32/h2-9,16-17,28H,10-15H2,1H3,(H,29,33)/b22-16-.

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

(3Z)-5-(2,3-dihydroindol-1-ylsulfonyl)-3-[[5-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one has a molecular weight of 517.61 g/mol, XLogP of 2.65, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-5-(2,3-dihydroindol-1-ylsulfonyl)-3-[[5-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one is sourced from PubChem (CID 58779598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).