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

C21H15F3N2O4S — CID 57212134

IUPAC3-[(5-methylfuran-2-yl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide
SMILESCc1ccc(C=C2C(=O)Nc3ccc(S(=O)(=O)Nc4ccc(C(F)(F)F)cc4)cc32)o1
InChIInChI=1S/C21H15F3N2O4S/c1-12-2-7-15(30-12)10-18-17-11-16(8-9-19(17)25-20(18)27)31(28,29)26-14-5-3-13(4-6-14)21(22,23)24/h2-11,26H,1H3,(H,25,27)
InChIKeyRJDAGEDMOICOSI-UHFFFAOYSA-N
MW448.42 g/mol
LogP4.90
Rot. Bonds4

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

3-[(5-methylfuran-2-yl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide (PubChem CID 57212134) has the molecular formula C21H15F3N2O4S and a molecular weight of 448.42 g/mol. Its IUPAC name is 3-[(5-methylfuran-2-yl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide.

Molecular Properties

Compound Name3-[(5-methylfuran-2-yl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide
PubChem CID57212134
Molecular FormulaC21H15F3N2O4S
Molecular Weight448.42 g/mol
Exact Mass448.07
IUPAC Name3-[(5-methylfuran-2-yl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide
SMILESCc1ccc(C=C2C(=O)Nc3ccc(S(=O)(=O)Nc4ccc(C(F)(F)F)cc4)cc32)o1
InChIInChI=1S/C21H15F3N2O4S/c1-12-2-7-15(30-12)10-18-17-11-16(8-9-19(17)25-20(18)27)31(28,29)26-14-5-3-13(4-6-14)21(22,23)24/h2-11,26H,1H3,(H,25,27)
InChIKeyRJDAGEDMOICOSI-UHFFFAOYSA-N
XLogP4.90
TPSA88.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.42
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-methylfuran-2-yl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide?
The IUPAC name of 3-[(5-methylfuran-2-yl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide (CID 57212134) is 3-[(5-methylfuran-2-yl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide.
What is the SMILES notation for 3-[(5-methylfuran-2-yl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide?
The canonical SMILES for 3-[(5-methylfuran-2-yl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide is Cc1ccc(C=C2C(=O)Nc3ccc(S(=O)(=O)Nc4ccc(C(F)(F)F)cc4)cc32)o1.
What is the InChIKey of 3-[(5-methylfuran-2-yl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide?
The InChIKey is RJDAGEDMOICOSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N2O4S/c1-12-2-7-15(30-12)10-18-17-11-16(8-9-19(17)25-20(18)27)31(28,29)26-14-5-3-13(4-6-14)21(22,23)24/h2-11,26H,1H3,(H,25,27).
What are the key properties of 3-[(5-methylfuran-2-yl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide?
3-[(5-methylfuran-2-yl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide has a molecular weight of 448.42 g/mol, XLogP of 4.90, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-methylfuran-2-yl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide is sourced from PubChem (CID 57212134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).