3-[(3,5-ditert-butyl-4-phenylmethoxyphenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide

C37H37F3N2O4S — CID 57065346

IUPAC3-[(3,5-ditert-butyl-4-phenylmethoxyphenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide
SMILESCC(C)(C)c1cc(C=C2C(=O)Nc3ccc(S(=O)(=O)Nc4ccc(C(F)(F)F)cc4)cc32)cc(C(C)(C)C)c1OCc1ccccc1
InChIInChI=1S/C37H37F3N2O4S/c1-35(2,3)30-19-24(20-31(36(4,5)6)33(30)46-22-23-10-8-7-9-11-23)18-29-28-21-27(16-17-32(28)41-34(29)43)47(44,45)42-26-14-12-25(13-15-26)37(38,39)40/h7-21,42H,22H2,1-6H3,(H,41,43)
InChIKeyJYPKKYKDUBJEJE-UHFFFAOYSA-N
MW662.77 g/mol
LogP9.17
Rot. Bonds7

About 3-[(3,5-ditert-butyl-4-phenylmethoxyphenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide

3-[(3,5-ditert-butyl-4-phenylmethoxyphenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide (PubChem CID 57065346) has the molecular formula C37H37F3N2O4S and a molecular weight of 662.77 g/mol. Its IUPAC name is 3-[(3,5-ditert-butyl-4-phenylmethoxyphenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide.

Molecular Properties

Compound Name3-[(3,5-ditert-butyl-4-phenylmethoxyphenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide
PubChem CID57065346
Molecular FormulaC37H37F3N2O4S
Molecular Weight662.77 g/mol
Exact Mass662.24
IUPAC Name3-[(3,5-ditert-butyl-4-phenylmethoxyphenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide
SMILESCC(C)(C)c1cc(C=C2C(=O)Nc3ccc(S(=O)(=O)Nc4ccc(C(F)(F)F)cc4)cc32)cc(C(C)(C)C)c1OCc1ccccc1
InChIInChI=1S/C37H37F3N2O4S/c1-35(2,3)30-19-24(20-31(36(4,5)6)33(30)46-22-23-10-8-7-9-11-23)18-29-28-21-27(16-17-32(28)41-34(29)43)47(44,45)42-26-14-12-25(13-15-26)37(38,39)40/h7-21,42H,22H2,1-6H3,(H,41,43)
InChIKeyJYPKKYKDUBJEJE-UHFFFAOYSA-N
XLogP9.17
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.77
LogP ≤ 59.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-ditert-butyl-4-phenylmethoxyphenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide?
The IUPAC name of 3-[(3,5-ditert-butyl-4-phenylmethoxyphenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide (CID 57065346) is 3-[(3,5-ditert-butyl-4-phenylmethoxyphenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide.
What is the SMILES notation for 3-[(3,5-ditert-butyl-4-phenylmethoxyphenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide?
The canonical SMILES for 3-[(3,5-ditert-butyl-4-phenylmethoxyphenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide is CC(C)(C)c1cc(C=C2C(=O)Nc3ccc(S(=O)(=O)Nc4ccc(C(F)(F)F)cc4)cc32)cc(C(C)(C)C)c1OCc1ccccc1.
What is the InChIKey of 3-[(3,5-ditert-butyl-4-phenylmethoxyphenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide?
The InChIKey is JYPKKYKDUBJEJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37F3N2O4S/c1-35(2,3)30-19-24(20-31(36(4,5)6)33(30)46-22-23-10-8-7-9-11-23)18-29-28-21-27(16-17-32(28)41-34(29)43)47(44,45)42-26-14-12-25(13-15-26)37(38,39)40/h7-21,42H,22H2,1-6H3,(H,41,43).
What are the key properties of 3-[(3,5-ditert-butyl-4-phenylmethoxyphenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide?
3-[(3,5-ditert-butyl-4-phenylmethoxyphenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide has a molecular weight of 662.77 g/mol, XLogP of 9.17, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-ditert-butyl-4-phenylmethoxyphenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide is sourced from PubChem (CID 57065346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).