3-(5,5-difluoro-4-hydroxy-3-methylsulfonyl-6,7-dihydro-4H-indol-1-yl)-5-fluorobenzonitrile

C16H13F3N2O3S — CID 162383496

IUPAC3-(5,5-difluoro-4-hydroxy-3-methylsulfonyl-6,7-dihydro-4H-indol-1-yl)-5-fluorobenzonitrile
SMILESCS(=O)(=O)c1cn(-c2cc(F)cc(C#N)c2)c2c1C(O)C(F)(F)CC2
InChIInChI=1S/C16H13F3N2O3S/c1-25(23,24)13-8-21(11-5-9(7-20)4-10(17)6-11)12-2-3-16(18,19)15(22)14(12)13/h4-6,8,15,22H,2-3H2,1H3
InChIKeyVMDZCFTYFMITGP-UHFFFAOYSA-N
MW370.35 g/mol
LogP2.51
Rot. Bonds2

About 3-(5,5-difluoro-4-hydroxy-3-methylsulfonyl-6,7-dihydro-4H-indol-1-yl)-5-fluorobenzonitrile

3-(5,5-difluoro-4-hydroxy-3-methylsulfonyl-6,7-dihydro-4H-indol-1-yl)-5-fluorobenzonitrile (PubChem CID 162383496) has the molecular formula C16H13F3N2O3S and a molecular weight of 370.35 g/mol. Its IUPAC name is 3-(5,5-difluoro-4-hydroxy-3-methylsulfonyl-6,7-dihydro-4H-indol-1-yl)-5-fluorobenzonitrile.

Molecular Properties

Compound Name3-(5,5-difluoro-4-hydroxy-3-methylsulfonyl-6,7-dihydro-4H-indol-1-yl)-5-fluorobenzonitrile
PubChem CID162383496
Molecular FormulaC16H13F3N2O3S
Molecular Weight370.35 g/mol
Exact Mass370.06
IUPAC Name3-(5,5-difluoro-4-hydroxy-3-methylsulfonyl-6,7-dihydro-4H-indol-1-yl)-5-fluorobenzonitrile
SMILESCS(=O)(=O)c1cn(-c2cc(F)cc(C#N)c2)c2c1C(O)C(F)(F)CC2
InChIInChI=1S/C16H13F3N2O3S/c1-25(23,24)13-8-21(11-5-9(7-20)4-10(17)6-11)12-2-3-16(18,19)15(22)14(12)13/h4-6,8,15,22H,2-3H2,1H3
InChIKeyVMDZCFTYFMITGP-UHFFFAOYSA-N
XLogP2.51
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.35
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(5,5-difluoro-4-hydroxy-3-methylsulfonyl-6,7-dihydro-4H-indol-1-yl)-5-fluorobenzonitrile?
The IUPAC name of 3-(5,5-difluoro-4-hydroxy-3-methylsulfonyl-6,7-dihydro-4H-indol-1-yl)-5-fluorobenzonitrile (CID 162383496) is 3-(5,5-difluoro-4-hydroxy-3-methylsulfonyl-6,7-dihydro-4H-indol-1-yl)-5-fluorobenzonitrile.
What is the SMILES notation for 3-(5,5-difluoro-4-hydroxy-3-methylsulfonyl-6,7-dihydro-4H-indol-1-yl)-5-fluorobenzonitrile?
The canonical SMILES for 3-(5,5-difluoro-4-hydroxy-3-methylsulfonyl-6,7-dihydro-4H-indol-1-yl)-5-fluorobenzonitrile is CS(=O)(=O)c1cn(-c2cc(F)cc(C#N)c2)c2c1C(O)C(F)(F)CC2.
What is the InChIKey of 3-(5,5-difluoro-4-hydroxy-3-methylsulfonyl-6,7-dihydro-4H-indol-1-yl)-5-fluorobenzonitrile?
The InChIKey is VMDZCFTYFMITGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N2O3S/c1-25(23,24)13-8-21(11-5-9(7-20)4-10(17)6-11)12-2-3-16(18,19)15(22)14(12)13/h4-6,8,15,22H,2-3H2,1H3.
What are the key properties of 3-(5,5-difluoro-4-hydroxy-3-methylsulfonyl-6,7-dihydro-4H-indol-1-yl)-5-fluorobenzonitrile?
3-(5,5-difluoro-4-hydroxy-3-methylsulfonyl-6,7-dihydro-4H-indol-1-yl)-5-fluorobenzonitrile has a molecular weight of 370.35 g/mol, XLogP of 2.51, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,5-difluoro-4-hydroxy-3-methylsulfonyl-6,7-dihydro-4H-indol-1-yl)-5-fluorobenzonitrile is sourced from PubChem (CID 162383496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).