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

C33H29F3N2O4S — CID 69416927

IUPAC3-[(3-tert-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)ccc1OCc1ccccc1
InChIInChI=1S/C33H29F3N2O4S/c1-32(2,3)28-18-22(9-16-30(28)42-20-21-7-5-4-6-8-21)17-27-26-19-25(14-15-29(26)37-31(27)39)43(40,41)38-24-12-10-23(11-13-24)33(34,35)36/h4-19,38H,20H2,1-3H3,(H,37,39)
InChIKeyCAJMJSUFZFFWLT-UHFFFAOYSA-N
MW606.67 g/mol
LogP7.88
Rot. Bonds7

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

3-[(3-tert-butyl-4-phenylmethoxyphenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide (PubChem CID 69416927) has the molecular formula C33H29F3N2O4S and a molecular weight of 606.67 g/mol. Its IUPAC name is 3-[(3-tert-butyl-4-phenylmethoxyphenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide.

Molecular Properties

Compound Name3-[(3-tert-butyl-4-phenylmethoxyphenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide
PubChem CID69416927
Molecular FormulaC33H29F3N2O4S
Molecular Weight606.67 g/mol
Exact Mass606.18
IUPAC Name3-[(3-tert-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)ccc1OCc1ccccc1
InChIInChI=1S/C33H29F3N2O4S/c1-32(2,3)28-18-22(9-16-30(28)42-20-21-7-5-4-6-8-21)17-27-26-19-25(14-15-29(26)37-31(27)39)43(40,41)38-24-12-10-23(11-13-24)33(34,35)36/h4-19,38H,20H2,1-3H3,(H,37,39)
InChIKeyCAJMJSUFZFFWLT-UHFFFAOYSA-N
XLogP7.88
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.67
LogP ≤ 57.88
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-tert-butyl-4-phenylmethoxyphenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide?
The IUPAC name of 3-[(3-tert-butyl-4-phenylmethoxyphenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide (CID 69416927) is 3-[(3-tert-butyl-4-phenylmethoxyphenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide.
What is the SMILES notation for 3-[(3-tert-butyl-4-phenylmethoxyphenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide?
The canonical SMILES for 3-[(3-tert-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)ccc1OCc1ccccc1.
What is the InChIKey of 3-[(3-tert-butyl-4-phenylmethoxyphenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide?
The InChIKey is CAJMJSUFZFFWLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29F3N2O4S/c1-32(2,3)28-18-22(9-16-30(28)42-20-21-7-5-4-6-8-21)17-27-26-19-25(14-15-29(26)37-31(27)39)43(40,41)38-24-12-10-23(11-13-24)33(34,35)36/h4-19,38H,20H2,1-3H3,(H,37,39).
What are the key properties of 3-[(3-tert-butyl-4-phenylmethoxyphenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide?
3-[(3-tert-butyl-4-phenylmethoxyphenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide has a molecular weight of 606.67 g/mol, XLogP of 7.88, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-tert-butyl-4-phenylmethoxyphenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide is sourced from PubChem (CID 69416927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).