2-fluoro-5-[5-[3-(2-methylsulfonylphenyl)-2,5-dihydroindigole-1-carbonyl]-3-(trifluoromethyl)pyrazol-1-yl]benzonitrile

C23H16F4InN3O3S — CID 139983622

IUPAC2-fluoro-5-[5-[3-(2-methylsulfonylphenyl)-2,5-dihydroindigole-1-carbonyl]-3-(trifluoromethyl)pyrazol-1-yl]benzonitrile
SMILESCS(=O)(=O)c1ccccc1C1=CC[In](C(=O)c2cc(C(F)(F)F)nn2-c2ccc(F)c(C#N)c2)C1
InChIInChI=1S/C12H4F4N3O.C11H12O2S.In/c13-10-2-1-8(3-7(10)5-17)19-9(6-20)4-11(18-19)12(14,15)16;1-4-9(2)10-7-5-6-8-11(10)14(3,12)13;/h1-4H;4-8H,1-2H2,3H3;/b;9-4+;
InChIKeyBNWRQOSABZKQTI-XPDFLCCDSA-N
MW605.28 g/mol
LogP4.62
Rot. Bonds5

About 2-fluoro-5-[5-[3-(2-methylsulfonylphenyl)-2,5-dihydroindigole-1-carbonyl]-3-(trifluoromethyl)pyrazol-1-yl]benzonitrile

2-fluoro-5-[5-[3-(2-methylsulfonylphenyl)-2,5-dihydroindigole-1-carbonyl]-3-(trifluoromethyl)pyrazol-1-yl]benzonitrile (PubChem CID 139983622) has the molecular formula C23H16F4InN3O3S and a molecular weight of 605.28 g/mol. Its IUPAC name is 2-fluoro-5-[5-[3-(2-methylsulfonylphenyl)-2,5-dihydroindigole-1-carbonyl]-3-(trifluoromethyl)pyrazol-1-yl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-5-[5-[3-(2-methylsulfonylphenyl)-2,5-dihydroindigole-1-carbonyl]-3-(trifluoromethyl)pyrazol-1-yl]benzonitrile
PubChem CID139983622
Molecular FormulaC23H16F4InN3O3S
Molecular Weight605.28 g/mol
Exact Mass604.99
IUPAC Name2-fluoro-5-[5-[3-(2-methylsulfonylphenyl)-2,5-dihydroindigole-1-carbonyl]-3-(trifluoromethyl)pyrazol-1-yl]benzonitrile
SMILESCS(=O)(=O)c1ccccc1C1=CC[In](C(=O)c2cc(C(F)(F)F)nn2-c2ccc(F)c(C#N)c2)C1
InChIInChI=1S/C12H4F4N3O.C11H12O2S.In/c13-10-2-1-8(3-7(10)5-17)19-9(6-20)4-11(18-19)12(14,15)16;1-4-9(2)10-7-5-6-8-11(10)14(3,12)13;/h1-4H;4-8H,1-2H2,3H3;/b;9-4+;
InChIKeyBNWRQOSABZKQTI-XPDFLCCDSA-N
XLogP4.62
TPSA92.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.28
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[5-[3-(2-methylsulfonylphenyl)-2,5-dihydroindigole-1-carbonyl]-3-(trifluoromethyl)pyrazol-1-yl]benzonitrile?
The IUPAC name of 2-fluoro-5-[5-[3-(2-methylsulfonylphenyl)-2,5-dihydroindigole-1-carbonyl]-3-(trifluoromethyl)pyrazol-1-yl]benzonitrile (CID 139983622) is 2-fluoro-5-[5-[3-(2-methylsulfonylphenyl)-2,5-dihydroindigole-1-carbonyl]-3-(trifluoromethyl)pyrazol-1-yl]benzonitrile.
What is the SMILES notation for 2-fluoro-5-[5-[3-(2-methylsulfonylphenyl)-2,5-dihydroindigole-1-carbonyl]-3-(trifluoromethyl)pyrazol-1-yl]benzonitrile?
The canonical SMILES for 2-fluoro-5-[5-[3-(2-methylsulfonylphenyl)-2,5-dihydroindigole-1-carbonyl]-3-(trifluoromethyl)pyrazol-1-yl]benzonitrile is CS(=O)(=O)c1ccccc1C1=CC[In](C(=O)c2cc(C(F)(F)F)nn2-c2ccc(F)c(C#N)c2)C1.
What is the InChIKey of 2-fluoro-5-[5-[3-(2-methylsulfonylphenyl)-2,5-dihydroindigole-1-carbonyl]-3-(trifluoromethyl)pyrazol-1-yl]benzonitrile?
The InChIKey is BNWRQOSABZKQTI-XPDFLCCDSA-N. The full InChI is InChI=1S/C12H4F4N3O.C11H12O2S.In/c13-10-2-1-8(3-7(10)5-17)19-9(6-20)4-11(18-19)12(14,15)16;1-4-9(2)10-7-5-6-8-11(10)14(3,12)13;/h1-4H;4-8H,1-2H2,3H3;/b;9-4+;.
What are the key properties of 2-fluoro-5-[5-[3-(2-methylsulfonylphenyl)-2,5-dihydroindigole-1-carbonyl]-3-(trifluoromethyl)pyrazol-1-yl]benzonitrile?
2-fluoro-5-[5-[3-(2-methylsulfonylphenyl)-2,5-dihydroindigole-1-carbonyl]-3-(trifluoromethyl)pyrazol-1-yl]benzonitrile has a molecular weight of 605.28 g/mol, XLogP of 4.62, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[5-[3-(2-methylsulfonylphenyl)-2,5-dihydroindigole-1-carbonyl]-3-(trifluoromethyl)pyrazol-1-yl]benzonitrile is sourced from PubChem (CID 139983622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).