2-fluoro-5-[1-[1-[(1R)-1-(methylamino)-2,3-dihydro-1H-inden-4-yl]ethenylsulfanyl]ethenyl]benzonitrile

C21H19FN2S — CID 58367206

IUPAC2-fluoro-5-[1-[1-[(1R)-1-(methylamino)-2,3-dihydro-1H-inden-4-yl]ethenylsulfanyl]ethenyl]benzonitrile
SMILESC=C(SC(=C)c1cccc2c1CC[C@H]2NC)c1ccc(F)c(C#N)c1
InChIInChI=1S/C21H19FN2S/c1-13(15-7-9-20(22)16(11-15)12-23)25-14(2)17-5-4-6-19-18(17)8-10-21(19)24-3/h4-7,9,11,21,24H,1-2,8,10H2,3H3/t21-/m1/s1
InChIKeyWKBNKDCRCQOMFD-OAQYLSRUSA-N
MW350.46 g/mol
LogP5.28
Rot. Bonds5

About 2-fluoro-5-[1-[1-[(1R)-1-(methylamino)-2,3-dihydro-1H-inden-4-yl]ethenylsulfanyl]ethenyl]benzonitrile

2-fluoro-5-[1-[1-[(1R)-1-(methylamino)-2,3-dihydro-1H-inden-4-yl]ethenylsulfanyl]ethenyl]benzonitrile (PubChem CID 58367206) has the molecular formula C21H19FN2S and a molecular weight of 350.46 g/mol. Its IUPAC name is 2-fluoro-5-[1-[1-[(1R)-1-(methylamino)-2,3-dihydro-1H-inden-4-yl]ethenylsulfanyl]ethenyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-5-[1-[1-[(1R)-1-(methylamino)-2,3-dihydro-1H-inden-4-yl]ethenylsulfanyl]ethenyl]benzonitrile
PubChem CID58367206
Molecular FormulaC21H19FN2S
Molecular Weight350.46 g/mol
Exact Mass350.13
IUPAC Name2-fluoro-5-[1-[1-[(1R)-1-(methylamino)-2,3-dihydro-1H-inden-4-yl]ethenylsulfanyl]ethenyl]benzonitrile
SMILESC=C(SC(=C)c1cccc2c1CC[C@H]2NC)c1ccc(F)c(C#N)c1
InChIInChI=1S/C21H19FN2S/c1-13(15-7-9-20(22)16(11-15)12-23)25-14(2)17-5-4-6-19-18(17)8-10-21(19)24-3/h4-7,9,11,21,24H,1-2,8,10H2,3H3/t21-/m1/s1
InChIKeyWKBNKDCRCQOMFD-OAQYLSRUSA-N
XLogP5.28
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.46
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-fluoro-5-[1-[1-[(1R)-1-(methylamino)-2,3-dihydro-1H-inden-4-yl]ethenylsulfanyl]ethenyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[1-[1-[(1R)-1-(methylamino)-2,3-dihydro-1H-inden-4-yl]ethenylsulfanyl]ethenyl]benzonitrile?
The IUPAC name of 2-fluoro-5-[1-[1-[(1R)-1-(methylamino)-2,3-dihydro-1H-inden-4-yl]ethenylsulfanyl]ethenyl]benzonitrile (CID 58367206) is 2-fluoro-5-[1-[1-[(1R)-1-(methylamino)-2,3-dihydro-1H-inden-4-yl]ethenylsulfanyl]ethenyl]benzonitrile.
What is the SMILES notation for 2-fluoro-5-[1-[1-[(1R)-1-(methylamino)-2,3-dihydro-1H-inden-4-yl]ethenylsulfanyl]ethenyl]benzonitrile?
The canonical SMILES for 2-fluoro-5-[1-[1-[(1R)-1-(methylamino)-2,3-dihydro-1H-inden-4-yl]ethenylsulfanyl]ethenyl]benzonitrile is C=C(SC(=C)c1cccc2c1CC[C@H]2NC)c1ccc(F)c(C#N)c1.
What is the InChIKey of 2-fluoro-5-[1-[1-[(1R)-1-(methylamino)-2,3-dihydro-1H-inden-4-yl]ethenylsulfanyl]ethenyl]benzonitrile?
The InChIKey is WKBNKDCRCQOMFD-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H19FN2S/c1-13(15-7-9-20(22)16(11-15)12-23)25-14(2)17-5-4-6-19-18(17)8-10-21(19)24-3/h4-7,9,11,21,24H,1-2,8,10H2,3H3/t21-/m1/s1.
What are the key properties of 2-fluoro-5-[1-[1-[(1R)-1-(methylamino)-2,3-dihydro-1H-inden-4-yl]ethenylsulfanyl]ethenyl]benzonitrile?
2-fluoro-5-[1-[1-[(1R)-1-(methylamino)-2,3-dihydro-1H-inden-4-yl]ethenylsulfanyl]ethenyl]benzonitrile has a molecular weight of 350.46 g/mol, XLogP of 5.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[1-[1-[(1R)-1-(methylamino)-2,3-dihydro-1H-inden-4-yl]ethenylsulfanyl]ethenyl]benzonitrile is sourced from PubChem (CID 58367206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).