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

C27H24F3IN2O4S — CID 57006129

IUPAC3-[(3-tert-butyl-5-iodo-4-methoxyphenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide
SMILESCOc1c(I)cc(C=C2C(=O)Nc3ccc(S(=O)(=O)Nc4ccc(C(F)(F)F)cc4)cc32)cc1C(C)(C)C
InChIInChI=1S/C27H24F3IN2O4S/c1-26(2,3)21-12-15(13-22(31)24(21)37-4)11-20-19-14-18(9-10-23(19)32-25(20)34)38(35,36)33-17-7-5-16(6-8-17)27(28,29)30/h5-14,33H,1-4H3,(H,32,34)
InChIKeyPJZJWMSKKWMQLG-UHFFFAOYSA-N
MW656.46 g/mol
LogP6.91
Rot. Bonds5

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

3-[(3-tert-butyl-5-iodo-4-methoxyphenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide (PubChem CID 57006129) has the molecular formula C27H24F3IN2O4S and a molecular weight of 656.46 g/mol. Its IUPAC name is 3-[(3-tert-butyl-5-iodo-4-methoxyphenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide.

Molecular Properties

Compound Name3-[(3-tert-butyl-5-iodo-4-methoxyphenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide
PubChem CID57006129
Molecular FormulaC27H24F3IN2O4S
Molecular Weight656.46 g/mol
Exact Mass656.05
IUPAC Name3-[(3-tert-butyl-5-iodo-4-methoxyphenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide
SMILESCOc1c(I)cc(C=C2C(=O)Nc3ccc(S(=O)(=O)Nc4ccc(C(F)(F)F)cc4)cc32)cc1C(C)(C)C
InChIInChI=1S/C27H24F3IN2O4S/c1-26(2,3)21-12-15(13-22(31)24(21)37-4)11-20-19-14-18(9-10-23(19)32-25(20)34)38(35,36)33-17-7-5-16(6-8-17)27(28,29)30/h5-14,33H,1-4H3,(H,32,34)
InChIKeyPJZJWMSKKWMQLG-UHFFFAOYSA-N
XLogP6.91
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.46
LogP ≤ 56.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'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-5-iodo-4-methoxyphenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide?
The IUPAC name of 3-[(3-tert-butyl-5-iodo-4-methoxyphenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide (CID 57006129) is 3-[(3-tert-butyl-5-iodo-4-methoxyphenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide.
What is the SMILES notation for 3-[(3-tert-butyl-5-iodo-4-methoxyphenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide?
The canonical SMILES for 3-[(3-tert-butyl-5-iodo-4-methoxyphenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide is COc1c(I)cc(C=C2C(=O)Nc3ccc(S(=O)(=O)Nc4ccc(C(F)(F)F)cc4)cc32)cc1C(C)(C)C.
What is the InChIKey of 3-[(3-tert-butyl-5-iodo-4-methoxyphenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide?
The InChIKey is PJZJWMSKKWMQLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3IN2O4S/c1-26(2,3)21-12-15(13-22(31)24(21)37-4)11-20-19-14-18(9-10-23(19)32-25(20)34)38(35,36)33-17-7-5-16(6-8-17)27(28,29)30/h5-14,33H,1-4H3,(H,32,34).
What are the key properties of 3-[(3-tert-butyl-5-iodo-4-methoxyphenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide?
3-[(3-tert-butyl-5-iodo-4-methoxyphenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide has a molecular weight of 656.46 g/mol, XLogP of 6.91, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-tert-butyl-5-iodo-4-methoxyphenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide is sourced from PubChem (CID 57006129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).