(3Z)-1-ethyl-3-[[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]indol-3-yl]methylidene]-5-morpholin-4-ylsulfonylindol-2-one

C35H39N3O5S — CID 6239464

About (3Z)-1-ethyl-3-[[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]indol-3-yl]methylidene]-5-morpholin-4-ylsulfonylindol-2-one

(3Z)-1-ethyl-3-[[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]indol-3-yl]methylidene]-5-morpholin-4-ylsulfonylindol-2-one (PubChem CID 6239464) has the molecular formula C35H39N3O5S and a molecular weight of 613.78 g/mol. Its IUPAC name is (3Z)-1-ethyl-3-[[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]indol-3-yl]methylidene]-5-morpholin-4-ylsulfonylindol-2-one.

Molecular Properties

• Compound Name: (3Z)-1-ethyl-3-[[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]indol-3-yl]methylidene]-5-morpholin-4-ylsulfonylindol-2-one
• PubChem CID: 6239464
• Molecular Formula: C35H39N3O5S
• Molecular Weight: 613.78 g/mol
• Exact Mass: 613.26
• IUPAC Name: (3Z)-1-ethyl-3-[[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]indol-3-yl]methylidene]-5-morpholin-4-ylsulfonylindol-2-one
• SMILES: CCN1C(=O)/C(=C\c2cn(CCOc3cc(C)ccc3C(C)C)c3ccccc23)c2cc(S(=O)(=O)N3CCOCC3)ccc21
• InChI: InChI=1S/C35H39N3O5S/c1-5-38-33-13-11-27(44(40,41)37-15-17-42-18-16-37)22-30(33)31(35(38)39)21-26-23-36(32-9-7-6-8-29(26)32)14-19-43-34-20-25(4)10-12-28(34)24(2)3/h6-13,20-24H,5,14-19H2,1-4H3/b31-21-
• InChIKey: JQZDMAVTBQPZFH-YQYKVWLJSA-N
• XLogP: 6.08
• TPSA: 81.08 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.78
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'ene_five_het_L(4)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3Z)-1-ethyl-3-[[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]indol-3-yl]methylidene]-5-morpholin-4-ylsulfonylindol-2-one?

The IUPAC name of (3Z)-1-ethyl-3-[[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]indol-3-yl]methylidene]-5-morpholin-4-ylsulfonylindol-2-one (CID 6239464) is (3Z)-1-ethyl-3-[[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]indol-3-yl]methylidene]-5-morpholin-4-ylsulfonylindol-2-one.

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

The canonical SMILES for (3Z)-1-ethyl-3-[[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]indol-3-yl]methylidene]-5-morpholin-4-ylsulfonylindol-2-one is CCN1C(=O)/C(=C\c2cn(CCOc3cc(C)ccc3C(C)C)c3ccccc23)c2cc(S(=O)(=O)N3CCOCC3)ccc21.

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

The InChIKey is JQZDMAVTBQPZFH-YQYKVWLJSA-N. The full InChI is InChI=1S/C35H39N3O5S/c1-5-38-33-13-11-27(44(40,41)37-15-17-42-18-16-37)22-30(33)31(35(38)39)21-26-23-36(32-9-7-6-8-29(26)32)14-19-43-34-20-25(4)10-12-28(34)24(2)3/h6-13,20-24H,5,14-19H2,1-4H3/b31-21-.

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

(3Z)-1-ethyl-3-[[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]indol-3-yl]methylidene]-5-morpholin-4-ylsulfonylindol-2-one has a molecular weight of 613.78 g/mol, XLogP of 6.08, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-1-ethyl-3-[[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]indol-3-yl]methylidene]-5-morpholin-4-ylsulfonylindol-2-one is sourced from PubChem (CID 6239464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).