(5Z)-5-[[5-bromo-1-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-3-(3,4-dimethylphenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one

C29H31BrN4O2S — CID 126138562

About (5Z)-5-[[5-bromo-1-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-3-(3,4-dimethylphenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one

(5Z)-5-[[5-bromo-1-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-3-(3,4-dimethylphenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 126138562) has the molecular formula C29H31BrN4O2S and a molecular weight of 579.56 g/mol. Its IUPAC name is (5Z)-5-[[5-bromo-1-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-3-(3,4-dimethylphenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[5-bromo-1-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-3-(3,4-dimethylphenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one
• PubChem CID: 126138562
• Molecular Formula: C29H31BrN4O2S
• Molecular Weight: 579.56 g/mol
• Exact Mass: 578.14
• IUPAC Name: (5Z)-5-[[5-bromo-1-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-3-(3,4-dimethylphenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one
• SMILES: Cc1ccc(N2C(=O)/C(=C/c3cn(CC(=O)N4CCCC[C@H]4C)c4ccc(Br)cc34)N(C)C2=S)cc1C
• InChI: InChI=1S/C29H31BrN4O2S/c1-18-8-10-23(13-19(18)2)34-28(36)26(31(4)29(34)37)14-21-16-32(25-11-9-22(30)15-24(21)25)17-27(35)33-12-6-5-7-20(33)3/h8-11,13-16,20H,5-7,12,17H2,1-4H3/b26-14-/t20-/m1/s1
• InChIKey: PDURIQKNMNIVJZ-QVISHHADSA-N
• XLogP: 6.03
• TPSA: 48.79 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.56
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[5-bromo-1-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-3-(3,4-dimethylphenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one?

The IUPAC name of (5Z)-5-[[5-bromo-1-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-3-(3,4-dimethylphenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one (CID 126138562) is (5Z)-5-[[5-bromo-1-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-3-(3,4-dimethylphenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one.

What is the SMILES notation for (5Z)-5-[[5-bromo-1-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-3-(3,4-dimethylphenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one?

The canonical SMILES for (5Z)-5-[[5-bromo-1-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-3-(3,4-dimethylphenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one is Cc1ccc(N2C(=O)/C(=C/c3cn(CC(=O)N4CCCC[C@H]4C)c4ccc(Br)cc34)N(C)C2=S)cc1C.

What is the InChIKey of (5Z)-5-[[5-bromo-1-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-3-(3,4-dimethylphenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one?

The InChIKey is PDURIQKNMNIVJZ-QVISHHADSA-N. The full InChI is InChI=1S/C29H31BrN4O2S/c1-18-8-10-23(13-19(18)2)34-28(36)26(31(4)29(34)37)14-21-16-32(25-11-9-22(30)15-24(21)25)17-27(35)33-12-6-5-7-20(33)3/h8-11,13-16,20H,5-7,12,17H2,1-4H3/b26-14-/t20-/m1/s1.

What are the key properties of (5Z)-5-[[5-bromo-1-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-3-(3,4-dimethylphenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one?

(5Z)-5-[[5-bromo-1-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-3-(3,4-dimethylphenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 579.56 g/mol, XLogP of 6.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[5-bromo-1-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-3-(3,4-dimethylphenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 126138562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).