(5Z)-1-methyl-3-phenyl-5-[[1-[2-(4-propan-2-yloxyphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one

C30H29N3O3S — CID 126142393

About (5Z)-1-methyl-3-phenyl-5-[[1-[2-(4-propan-2-yloxyphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one

(5Z)-1-methyl-3-phenyl-5-[[1-[2-(4-propan-2-yloxyphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 126142393) has the molecular formula C30H29N3O3S and a molecular weight of 511.65 g/mol. Its IUPAC name is (5Z)-1-methyl-3-phenyl-5-[[1-[2-(4-propan-2-yloxyphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-1-methyl-3-phenyl-5-[[1-[2-(4-propan-2-yloxyphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
• PubChem CID: 126142393
• Molecular Formula: C30H29N3O3S
• Molecular Weight: 511.65 g/mol
• Exact Mass: 511.19
• IUPAC Name: (5Z)-1-methyl-3-phenyl-5-[[1-[2-(4-propan-2-yloxyphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
• SMILES: CC(C)Oc1ccc(OCCn2cc(/C=C3/C(=O)N(c4ccccc4)C(=S)N3C)c3ccccc32)cc1
• InChI: InChI=1S/C30H29N3O3S/c1-21(2)36-25-15-13-24(14-16-25)35-18-17-32-20-22(26-11-7-8-12-27(26)32)19-28-29(34)33(30(37)31(28)3)23-9-5-4-6-10-23/h4-16,19-21H,17-18H2,1-3H3/b28-19-
• InChIKey: RZZBMRNJQYJBNZ-USHMODERSA-N
• XLogP: 6.11
• TPSA: 46.94 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.65
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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)-1-methyl-3-phenyl-5-[[1-[2-(4-propan-2-yloxyphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?

The IUPAC name of (5Z)-1-methyl-3-phenyl-5-[[1-[2-(4-propan-2-yloxyphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one (CID 126142393) is (5Z)-1-methyl-3-phenyl-5-[[1-[2-(4-propan-2-yloxyphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one.

What is the SMILES notation for (5Z)-1-methyl-3-phenyl-5-[[1-[2-(4-propan-2-yloxyphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?

The canonical SMILES for (5Z)-1-methyl-3-phenyl-5-[[1-[2-(4-propan-2-yloxyphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one is CC(C)Oc1ccc(OCCn2cc(/C=C3/C(=O)N(c4ccccc4)C(=S)N3C)c3ccccc32)cc1.

What is the InChIKey of (5Z)-1-methyl-3-phenyl-5-[[1-[2-(4-propan-2-yloxyphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?

The InChIKey is RZZBMRNJQYJBNZ-USHMODERSA-N. The full InChI is InChI=1S/C30H29N3O3S/c1-21(2)36-25-15-13-24(14-16-25)35-18-17-32-20-22(26-11-7-8-12-27(26)32)19-28-29(34)33(30(37)31(28)3)23-9-5-4-6-10-23/h4-16,19-21H,17-18H2,1-3H3/b28-19-.

What are the key properties of (5Z)-1-methyl-3-phenyl-5-[[1-[2-(4-propan-2-yloxyphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?

(5Z)-1-methyl-3-phenyl-5-[[1-[2-(4-propan-2-yloxyphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 511.65 g/mol, XLogP of 6.11, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-1-methyl-3-phenyl-5-[[1-[2-(4-propan-2-yloxyphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 126142393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).