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

C25H21F3N2O6S — CID 57294666

IUPAC2-oxo-N-[4-(trifluoromethyl)phenyl]-3-[(3,4,5-trimethoxyphenyl)methylidene]-1H-indole-5-sulfonamide
SMILESCOc1cc(C=C2C(=O)Nc3ccc(S(=O)(=O)Nc4ccc(C(F)(F)F)cc4)cc32)cc(OC)c1OC
InChIInChI=1S/C25H21F3N2O6S/c1-34-21-11-14(12-22(35-2)23(21)36-3)10-19-18-13-17(8-9-20(18)29-24(19)31)37(32,33)30-16-6-4-15(5-7-16)25(26,27)28/h4-13,30H,1-3H3,(H,29,31)
InChIKeyFHDIOKQXVAPLKM-UHFFFAOYSA-N
MW534.51 g/mol
LogP5.02
Rot. Bonds7

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

2-oxo-N-[4-(trifluoromethyl)phenyl]-3-[(3,4,5-trimethoxyphenyl)methylidene]-1H-indole-5-sulfonamide (PubChem CID 57294666) has the molecular formula C25H21F3N2O6S and a molecular weight of 534.51 g/mol. Its IUPAC name is 2-oxo-N-[4-(trifluoromethyl)phenyl]-3-[(3,4,5-trimethoxyphenyl)methylidene]-1H-indole-5-sulfonamide.

Molecular Properties

Compound Name2-oxo-N-[4-(trifluoromethyl)phenyl]-3-[(3,4,5-trimethoxyphenyl)methylidene]-1H-indole-5-sulfonamide
PubChem CID57294666
Molecular FormulaC25H21F3N2O6S
Molecular Weight534.51 g/mol
Exact Mass534.11
IUPAC Name2-oxo-N-[4-(trifluoromethyl)phenyl]-3-[(3,4,5-trimethoxyphenyl)methylidene]-1H-indole-5-sulfonamide
SMILESCOc1cc(C=C2C(=O)Nc3ccc(S(=O)(=O)Nc4ccc(C(F)(F)F)cc4)cc32)cc(OC)c1OC
InChIInChI=1S/C25H21F3N2O6S/c1-34-21-11-14(12-22(35-2)23(21)36-3)10-19-18-13-17(8-9-20(18)29-24(19)31)37(32,33)30-16-6-4-15(5-7-16)25(26,27)28/h4-13,30H,1-3H3,(H,29,31)
InChIKeyFHDIOKQXVAPLKM-UHFFFAOYSA-N
XLogP5.02
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.51
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-oxo-N-[4-(trifluoromethyl)phenyl]-3-[(2,4,6-trimethoxyphenyl)methylidene]-1H-indole-5-sulfonamide
CID 57127499
3-[(3,5-dihydroxyphenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide
CID 70001866
3-[[4-(dimethylamino)-2-methoxyphenyl]methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide
CID 57044958
3-(furan-2-ylmethylidene)-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide
CID 57062180
2-oxo-3-[(3-phenoxyphenyl)methylidene]-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide
CID 57193715
3-[(5-methylfuran-2-yl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide
CID 57212134
3-[(2-fluorophenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide
CID 57305075
3-[(2,4-difluorophenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide
CID 57050513
3-[(3-fluoro-2-hydroxyphenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide
CID 56988116
3-[(2-chloro-4-hydroxyphenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide
CID 57097083
5-fluoro-3-[(3,4,5-trimethoxyphenyl)methylidene]-1H-indol-2-one
CID 3450009
N-[2-oxo-3-[(3,4,5-trimethoxyphenyl)methylidene]-1H-indol-5-yl]acetamide
CID 155758920

Frequently Asked Questions

What is the IUPAC name of 2-oxo-N-[4-(trifluoromethyl)phenyl]-3-[(3,4,5-trimethoxyphenyl)methylidene]-1H-indole-5-sulfonamide?
The IUPAC name of 2-oxo-N-[4-(trifluoromethyl)phenyl]-3-[(3,4,5-trimethoxyphenyl)methylidene]-1H-indole-5-sulfonamide (CID 57294666) is 2-oxo-N-[4-(trifluoromethyl)phenyl]-3-[(3,4,5-trimethoxyphenyl)methylidene]-1H-indole-5-sulfonamide.
What is the SMILES notation for 2-oxo-N-[4-(trifluoromethyl)phenyl]-3-[(3,4,5-trimethoxyphenyl)methylidene]-1H-indole-5-sulfonamide?
The canonical SMILES for 2-oxo-N-[4-(trifluoromethyl)phenyl]-3-[(3,4,5-trimethoxyphenyl)methylidene]-1H-indole-5-sulfonamide is COc1cc(C=C2C(=O)Nc3ccc(S(=O)(=O)Nc4ccc(C(F)(F)F)cc4)cc32)cc(OC)c1OC.
What is the InChIKey of 2-oxo-N-[4-(trifluoromethyl)phenyl]-3-[(3,4,5-trimethoxyphenyl)methylidene]-1H-indole-5-sulfonamide?
The InChIKey is FHDIOKQXVAPLKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N2O6S/c1-34-21-11-14(12-22(35-2)23(21)36-3)10-19-18-13-17(8-9-20(18)29-24(19)31)37(32,33)30-16-6-4-15(5-7-16)25(26,27)28/h4-13,30H,1-3H3,(H,29,31).
What are the key properties of 2-oxo-N-[4-(trifluoromethyl)phenyl]-3-[(3,4,5-trimethoxyphenyl)methylidene]-1H-indole-5-sulfonamide?
2-oxo-N-[4-(trifluoromethyl)phenyl]-3-[(3,4,5-trimethoxyphenyl)methylidene]-1H-indole-5-sulfonamide has a molecular weight of 534.51 g/mol, XLogP of 5.02, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-N-[4-(trifluoromethyl)phenyl]-3-[(3,4,5-trimethoxyphenyl)methylidene]-1H-indole-5-sulfonamide is sourced from PubChem (CID 57294666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).