1-[5-[[5-[4-(1,1-difluoroprop-2-enyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]thiophen-2-yl]-N-methylmethanimine

C23H20F2N2O2S2 — CID 162557939

IUPAC1-[5-[[5-[4-(1,1-difluoroprop-2-enyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]thiophen-2-yl]-N-methylmethanimine
SMILESC=CC(F)(F)c1ccc(-c2ccc3c(c2)CCN3S(=O)(=O)c2ccc(/C=N/C)s2)cc1
InChIInChI=1S/C23H20F2N2O2S2/c1-3-23(24,25)19-7-4-16(5-8-19)17-6-10-21-18(14-17)12-13-27(21)31(28,29)22-11-9-20(30-22)15-26-2/h3-11,14-15H,1,12-13H2,2H3/b26-15+
InChIKeyWHCXSUANDCZHLY-CVKSISIWSA-N
MW458.56 g/mol
LogP5.49
Rot. Bonds6

About 1-[5-[[5-[4-(1,1-difluoroprop-2-enyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]thiophen-2-yl]-N-methylmethanimine

1-[5-[[5-[4-(1,1-difluoroprop-2-enyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]thiophen-2-yl]-N-methylmethanimine (PubChem CID 162557939) has the molecular formula C23H20F2N2O2S2 and a molecular weight of 458.56 g/mol. Its IUPAC name is 1-[5-[[5-[4-(1,1-difluoroprop-2-enyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]thiophen-2-yl]-N-methylmethanimine.

Molecular Properties

Compound Name1-[5-[[5-[4-(1,1-difluoroprop-2-enyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]thiophen-2-yl]-N-methylmethanimine
PubChem CID162557939
Molecular FormulaC23H20F2N2O2S2
Molecular Weight458.56 g/mol
Exact Mass458.09
IUPAC Name1-[5-[[5-[4-(1,1-difluoroprop-2-enyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]thiophen-2-yl]-N-methylmethanimine
SMILESC=CC(F)(F)c1ccc(-c2ccc3c(c2)CCN3S(=O)(=O)c2ccc(/C=N/C)s2)cc1
InChIInChI=1S/C23H20F2N2O2S2/c1-3-23(24,25)19-7-4-16(5-8-19)17-6-10-21-18(14-17)12-13-27(21)31(28,29)22-11-9-20(30-22)15-26-2/h3-11,14-15H,1,12-13H2,2H3/b26-15+
InChIKeyWHCXSUANDCZHLY-CVKSISIWSA-N
XLogP5.49
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.56
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[[5-[4-(1,1-difluoroprop-2-enyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]thiophen-2-yl]-N-methylmethanimine?
The IUPAC name of 1-[5-[[5-[4-(1,1-difluoroprop-2-enyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]thiophen-2-yl]-N-methylmethanimine (CID 162557939) is 1-[5-[[5-[4-(1,1-difluoroprop-2-enyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]thiophen-2-yl]-N-methylmethanimine.
What is the SMILES notation for 1-[5-[[5-[4-(1,1-difluoroprop-2-enyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]thiophen-2-yl]-N-methylmethanimine?
The canonical SMILES for 1-[5-[[5-[4-(1,1-difluoroprop-2-enyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]thiophen-2-yl]-N-methylmethanimine is C=CC(F)(F)c1ccc(-c2ccc3c(c2)CCN3S(=O)(=O)c2ccc(/C=N/C)s2)cc1.
What is the InChIKey of 1-[5-[[5-[4-(1,1-difluoroprop-2-enyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]thiophen-2-yl]-N-methylmethanimine?
The InChIKey is WHCXSUANDCZHLY-CVKSISIWSA-N. The full InChI is InChI=1S/C23H20F2N2O2S2/c1-3-23(24,25)19-7-4-16(5-8-19)17-6-10-21-18(14-17)12-13-27(21)31(28,29)22-11-9-20(30-22)15-26-2/h3-11,14-15H,1,12-13H2,2H3/b26-15+.
What are the key properties of 1-[5-[[5-[4-(1,1-difluoroprop-2-enyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]thiophen-2-yl]-N-methylmethanimine?
1-[5-[[5-[4-(1,1-difluoroprop-2-enyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]thiophen-2-yl]-N-methylmethanimine has a molecular weight of 458.56 g/mol, XLogP of 5.49, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[5-[4-(1,1-difluoroprop-2-enyl)phenyl]-2,3-dihydroindol-1-yl]sulfonyl]thiophen-2-yl]-N-methylmethanimine is sourced from PubChem (CID 162557939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).