6-chloro-1-(methoxymethyl)-2-phenyl-3-[(E)-4,4,4-trifluorobut-2-en-2-yl]indole;ethane

C22H23ClF3NO — CID 145022392

IUPAC6-chloro-1-(methoxymethyl)-2-phenyl-3-[(E)-4,4,4-trifluorobut-2-en-2-yl]indole;ethane
SMILESCC.COCn1c(-c2ccccc2)c(/C(C)=C/C(F)(F)F)c2ccc(Cl)cc21
InChIInChI=1S/C20H17ClF3NO.C2H6/c1-13(11-20(22,23)24)18-16-9-8-15(21)10-17(16)25(12-26-2)19(18)14-6-4-3-5-7-14;1-2/h3-11H,12H2,1-2H3;1-2H3/b13-11+;
InChIKeyJAXQBOSUGIBXQN-BNSHTTSQSA-N
MW409.88 g/mol
LogP7.56
Rot. Bonds4

About 6-chloro-1-(methoxymethyl)-2-phenyl-3-[(E)-4,4,4-trifluorobut-2-en-2-yl]indole;ethane

6-chloro-1-(methoxymethyl)-2-phenyl-3-[(E)-4,4,4-trifluorobut-2-en-2-yl]indole;ethane (PubChem CID 145022392) has the molecular formula C22H23ClF3NO and a molecular weight of 409.88 g/mol. Its IUPAC name is 6-chloro-1-(methoxymethyl)-2-phenyl-3-[(E)-4,4,4-trifluorobut-2-en-2-yl]indole;ethane.

Molecular Properties

Compound Name6-chloro-1-(methoxymethyl)-2-phenyl-3-[(E)-4,4,4-trifluorobut-2-en-2-yl]indole;ethane
PubChem CID145022392
Molecular FormulaC22H23ClF3NO
Molecular Weight409.88 g/mol
Exact Mass409.14
IUPAC Name6-chloro-1-(methoxymethyl)-2-phenyl-3-[(E)-4,4,4-trifluorobut-2-en-2-yl]indole;ethane
SMILESCC.COCn1c(-c2ccccc2)c(/C(C)=C/C(F)(F)F)c2ccc(Cl)cc21
InChIInChI=1S/C20H17ClF3NO.C2H6/c1-13(11-20(22,23)24)18-16-9-8-15(21)10-17(16)25(12-26-2)19(18)14-6-4-3-5-7-14;1-2/h3-11H,12H2,1-2H3;1-2H3/b13-11+;
InChIKeyJAXQBOSUGIBXQN-BNSHTTSQSA-N
XLogP7.56
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.88
LogP ≤ 57.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 6-chloro-1-(methoxymethyl)-2-phenyl-3-[(E)-4,4,4-trifluorobut-2-en-2-yl]indole;ethane with MolForge

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Related Compounds

1-(methoxymethyl)-6-methyl-2-phenyl-3-[(E)-3,3,3-trifluoro-1-thiophen-2-ylprop-1-enyl]indole
CID 118908923
1,1,1-trifluoro-3-[1-(methoxymethyl)-6-methyl-2-phenylindol-3-yl]-3-phenylpropan-2-ol
CID 118908994
1-[6-chloro-2-phenyl-3-(trifluoromethyl)indol-1-yl]ethanone
CID 132961660
1-(methoxymethyl)-6-methyl-2-phenyl-3-(3,3,3-trifluoro-1-phenylpropyl)indole
CID 118902258
1-(6-chloro-3-hydroxy-2-phenylindol-1-yl)ethanone
CID 68692517
2-bromo-1-[2-chloro-1-(methoxymethyl)indol-3-yl]ethanone
CID 640804
1-(methoxymethyl)-6-methyl-2-phenyl-3-[3,3,3-trifluoro-2-(phenoxymethoxy)-1-phenylpropyl]indole
CID 134466900
[4-cyclopropyl-1,1,1-trifluoro-3-[1-(methoxymethyl)-6-methyl-2-phenylindol-3-yl]butan-2-yl]oxy-phenoxymethanethione
CID 118908949
2-cyclopentyl-1-(methoxymethyl)-6-methyl-3-[(E)-3,3,3-trifluoro-1-thiophen-2-ylprop-1-enyl]indole
CID 134463424
methyl 5-[(6-chloro-1-methyl-2-phenylindol-3-yl)methyl]furan-2-carboxylate
CID 69096820
acetic acid;6-chloro-2,3-dimethyl-1-[[3-(trifluoromethoxy)phenyl]methyl]indole
CID 67244607
methyl 2-(3-acetyl-6-chloro-2-oxo-4-phenylquinolin-1-yl)acetate
CID 139937850

Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-(methoxymethyl)-2-phenyl-3-[(E)-4,4,4-trifluorobut-2-en-2-yl]indole;ethane?
The IUPAC name of 6-chloro-1-(methoxymethyl)-2-phenyl-3-[(E)-4,4,4-trifluorobut-2-en-2-yl]indole;ethane (CID 145022392) is 6-chloro-1-(methoxymethyl)-2-phenyl-3-[(E)-4,4,4-trifluorobut-2-en-2-yl]indole;ethane.
What is the SMILES notation for 6-chloro-1-(methoxymethyl)-2-phenyl-3-[(E)-4,4,4-trifluorobut-2-en-2-yl]indole;ethane?
The canonical SMILES for 6-chloro-1-(methoxymethyl)-2-phenyl-3-[(E)-4,4,4-trifluorobut-2-en-2-yl]indole;ethane is CC.COCn1c(-c2ccccc2)c(/C(C)=C/C(F)(F)F)c2ccc(Cl)cc21.
What is the InChIKey of 6-chloro-1-(methoxymethyl)-2-phenyl-3-[(E)-4,4,4-trifluorobut-2-en-2-yl]indole;ethane?
The InChIKey is JAXQBOSUGIBXQN-BNSHTTSQSA-N. The full InChI is InChI=1S/C20H17ClF3NO.C2H6/c1-13(11-20(22,23)24)18-16-9-8-15(21)10-17(16)25(12-26-2)19(18)14-6-4-3-5-7-14;1-2/h3-11H,12H2,1-2H3;1-2H3/b13-11+;.
What are the key properties of 6-chloro-1-(methoxymethyl)-2-phenyl-3-[(E)-4,4,4-trifluorobut-2-en-2-yl]indole;ethane?
6-chloro-1-(methoxymethyl)-2-phenyl-3-[(E)-4,4,4-trifluorobut-2-en-2-yl]indole;ethane has a molecular weight of 409.88 g/mol, XLogP of 7.56, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-(methoxymethyl)-2-phenyl-3-[(E)-4,4,4-trifluorobut-2-en-2-yl]indole;ethane is sourced from PubChem (CID 145022392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).