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

C29H31N5O4S — CID 11387226

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

(3Z)-5-(2,3-dihydroindol-1-ylsulfonyl)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one (PubChem CID 11387226) has the molecular formula C29H31N5O4S and a molecular weight of 545.67 g/mol. Its IUPAC name is (3Z)-5-(2,3-dihydroindol-1-ylsulfonyl)-3-[[3,5-dimethyl-4-(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-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one
• PubChem CID: 11387226
• Molecular Formula: C29H31N5O4S
• Molecular Weight: 545.67 g/mol
• Exact Mass: 545.21
• IUPAC Name: (3Z)-5-(2,3-dihydroindol-1-ylsulfonyl)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one
• SMILES: Cc1[nH]c(/C=C2\C(=O)Nc3ccc(S(=O)(=O)N4CCc5ccccc54)cc32)c(C)c1C(=O)N1CCN(C)CC1
• InChI: InChI=1S/C29H31N5O4S/c1-18-25(30-19(2)27(18)29(36)33-14-12-32(3)13-15-33)17-23-22-16-21(8-9-24(22)31-28(23)35)39(37,38)34-11-10-20-6-4-5-7-26(20)34/h4-9,16-17,30H,10-15H2,1-3H3,(H,31,35)/b23-17-
• InChIKey: MHTSQKQLTZCFPE-QJOMJCCJSA-N
• XLogP: 3.26
• TPSA: 105.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.67
LogP ≤ 5	3.26
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-[[3,5-dimethyl-4-(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-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one (CID 11387226) is (3Z)-5-(2,3-dihydroindol-1-ylsulfonyl)-3-[[3,5-dimethyl-4-(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-[[3,5-dimethyl-4-(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-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one is Cc1[nH]c(/C=C2\C(=O)Nc3ccc(S(=O)(=O)N4CCc5ccccc54)cc32)c(C)c1C(=O)N1CCN(C)CC1.

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

The InChIKey is MHTSQKQLTZCFPE-QJOMJCCJSA-N. The full InChI is InChI=1S/C29H31N5O4S/c1-18-25(30-19(2)27(18)29(36)33-14-12-32(3)13-15-33)17-23-22-16-21(8-9-24(22)31-28(23)35)39(37,38)34-11-10-20-6-4-5-7-26(20)34/h4-9,16-17,30H,10-15H2,1-3H3,(H,31,35)/b23-17-.

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

(3Z)-5-(2,3-dihydroindol-1-ylsulfonyl)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one has a molecular weight of 545.67 g/mol, XLogP of 3.26, 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-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one is sourced from PubChem (CID 11387226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).