4-[(4S)-5,5-difluoro-4-hydroxy-3-(trifluoromethylsulfonyl)-6,7-dihydro-4H-indol-1-yl]-2-methylbenzonitrile

C17H13F5N2O3S — CID 175680560

IUPAC4-[(4S)-5,5-difluoro-4-hydroxy-3-(trifluoromethylsulfonyl)-6,7-dihydro-4H-indol-1-yl]-2-methylbenzonitrile
SMILESCc1cc(-n2cc(S(=O)(=O)C(F)(F)F)c3c2CCC(F)(F)[C@H]3O)ccc1C#N
InChIInChI=1S/C17H13F5N2O3S/c1-9-6-11(3-2-10(9)7-23)24-8-13(28(26,27)17(20,21)22)14-12(24)4-5-16(18,19)15(14)25/h2-3,6,8,15,25H,4-5H2,1H3/t15-/m0/s1
InChIKeyXNGMHHBTYHFCRH-HNNXBMFYSA-N
MW420.36 g/mol
LogP3.57
Rot. Bonds2

About 4-[(4S)-5,5-difluoro-4-hydroxy-3-(trifluoromethylsulfonyl)-6,7-dihydro-4H-indol-1-yl]-2-methylbenzonitrile

4-[(4S)-5,5-difluoro-4-hydroxy-3-(trifluoromethylsulfonyl)-6,7-dihydro-4H-indol-1-yl]-2-methylbenzonitrile (PubChem CID 175680560) has the molecular formula C17H13F5N2O3S and a molecular weight of 420.36 g/mol. Its IUPAC name is 4-[(4S)-5,5-difluoro-4-hydroxy-3-(trifluoromethylsulfonyl)-6,7-dihydro-4H-indol-1-yl]-2-methylbenzonitrile.

Molecular Properties

Compound Name4-[(4S)-5,5-difluoro-4-hydroxy-3-(trifluoromethylsulfonyl)-6,7-dihydro-4H-indol-1-yl]-2-methylbenzonitrile
PubChem CID175680560
Molecular FormulaC17H13F5N2O3S
Molecular Weight420.36 g/mol
Exact Mass420.06
IUPAC Name4-[(4S)-5,5-difluoro-4-hydroxy-3-(trifluoromethylsulfonyl)-6,7-dihydro-4H-indol-1-yl]-2-methylbenzonitrile
SMILESCc1cc(-n2cc(S(=O)(=O)C(F)(F)F)c3c2CCC(F)(F)[C@H]3O)ccc1C#N
InChIInChI=1S/C17H13F5N2O3S/c1-9-6-11(3-2-10(9)7-23)24-8-13(28(26,27)17(20,21)22)14-12(24)4-5-16(18,19)15(14)25/h2-3,6,8,15,25H,4-5H2,1H3/t15-/m0/s1
InChIKeyXNGMHHBTYHFCRH-HNNXBMFYSA-N
XLogP3.57
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.36
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(4S)-5,5-difluoro-4-hydroxy-3-(trifluoromethylsulfonyl)-6,7-dihydro-4H-indol-1-yl]-2-methylbenzonitrile?
The IUPAC name of 4-[(4S)-5,5-difluoro-4-hydroxy-3-(trifluoromethylsulfonyl)-6,7-dihydro-4H-indol-1-yl]-2-methylbenzonitrile (CID 175680560) is 4-[(4S)-5,5-difluoro-4-hydroxy-3-(trifluoromethylsulfonyl)-6,7-dihydro-4H-indol-1-yl]-2-methylbenzonitrile.
What is the SMILES notation for 4-[(4S)-5,5-difluoro-4-hydroxy-3-(trifluoromethylsulfonyl)-6,7-dihydro-4H-indol-1-yl]-2-methylbenzonitrile?
The canonical SMILES for 4-[(4S)-5,5-difluoro-4-hydroxy-3-(trifluoromethylsulfonyl)-6,7-dihydro-4H-indol-1-yl]-2-methylbenzonitrile is Cc1cc(-n2cc(S(=O)(=O)C(F)(F)F)c3c2CCC(F)(F)[C@H]3O)ccc1C#N.
What is the InChIKey of 4-[(4S)-5,5-difluoro-4-hydroxy-3-(trifluoromethylsulfonyl)-6,7-dihydro-4H-indol-1-yl]-2-methylbenzonitrile?
The InChIKey is XNGMHHBTYHFCRH-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H13F5N2O3S/c1-9-6-11(3-2-10(9)7-23)24-8-13(28(26,27)17(20,21)22)14-12(24)4-5-16(18,19)15(14)25/h2-3,6,8,15,25H,4-5H2,1H3/t15-/m0/s1.
What are the key properties of 4-[(4S)-5,5-difluoro-4-hydroxy-3-(trifluoromethylsulfonyl)-6,7-dihydro-4H-indol-1-yl]-2-methylbenzonitrile?
4-[(4S)-5,5-difluoro-4-hydroxy-3-(trifluoromethylsulfonyl)-6,7-dihydro-4H-indol-1-yl]-2-methylbenzonitrile has a molecular weight of 420.36 g/mol, XLogP of 3.57, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4S)-5,5-difluoro-4-hydroxy-3-(trifluoromethylsulfonyl)-6,7-dihydro-4H-indol-1-yl]-2-methylbenzonitrile is sourced from PubChem (CID 175680560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).