4-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonylmethyl]benzonitrile

C17H16N2O2S — CID 41037225

IUPAC4-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonylmethyl]benzonitrile
SMILESC[C@@H]1Cc2ccccc2N1S(=O)(=O)Cc1ccc(C#N)cc1
InChIInChI=1S/C17H16N2O2S/c1-13-10-16-4-2-3-5-17(16)19(13)22(20,21)12-15-8-6-14(11-18)7-9-15/h2-9,13H,10,12H2,1H3/t13-/m1/s1
InChIKeyGNINDMFRWAEKDV-CYBMUJFWSA-N
MW312.39 g/mol
LogP2.84
Rot. Bonds3

About 4-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonylmethyl]benzonitrile

4-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonylmethyl]benzonitrile (PubChem CID 41037225) has the molecular formula C17H16N2O2S and a molecular weight of 312.39 g/mol. Its IUPAC name is 4-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonylmethyl]benzonitrile.

Molecular Properties

Compound Name4-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonylmethyl]benzonitrile
PubChem CID41037225
Molecular FormulaC17H16N2O2S
Molecular Weight312.39 g/mol
Exact Mass312.09
IUPAC Name4-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonylmethyl]benzonitrile
SMILESC[C@@H]1Cc2ccccc2N1S(=O)(=O)Cc1ccc(C#N)cc1
InChIInChI=1S/C17H16N2O2S/c1-13-10-16-4-2-3-5-17(16)19(13)22(20,21)12-15-8-6-14(11-18)7-9-15/h2-9,13H,10,12H2,1H3/t13-/m1/s1
InChIKeyGNINDMFRWAEKDV-CYBMUJFWSA-N
XLogP2.84
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2-methyl-2,3-dihydroindol-1-yl)sulfonyl]benzonitrile
CID 24694007
3-[(2-methyl-2,3-dihydroindol-1-yl)sulfonylmethyl]-1,2-benzoxazole
CID 90624435
4-[[(2R)-2-methylpiperazin-1-yl]sulfonylmethyl]benzonitrile
CID 82755488
4-[(4-benzylsulfonyl-3-methylpiperazin-1-yl)methyl]benzonitrile
CID 102562213
N-(4-cyanophenyl)-2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]acetamide
CID 2161891
2-methyl-1-[(E)-2-phenylethenyl]sulfonyl-2,3-dihydroindole
CID 6212461
3-methyl-4-(2-methyl-2,3-dihydroindol-1-yl)benzonitrile
CID 63511241
(2S)-2-methyl-1-[[(2R)-oxan-2-yl]methylsulfonyl]-2,3-dihydroindole
CID 124721230
4-[[(3S)-3-methylpiperidin-1-yl]sulfonylmethyl]benzonitrile
CID 26008280
4-[4-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethoxy]phenyl]benzonitrile
CID 7670955
3-[4-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]phenyl]propanoic acid
CID 7516346
4-[(3-methyl-4-oxopiperidin-1-yl)sulfonylmethyl]benzonitrile
CID 114500111

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonylmethyl]benzonitrile?
The IUPAC name of 4-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonylmethyl]benzonitrile (CID 41037225) is 4-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonylmethyl]benzonitrile.
What is the SMILES notation for 4-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonylmethyl]benzonitrile?
The canonical SMILES for 4-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonylmethyl]benzonitrile is C[C@@H]1Cc2ccccc2N1S(=O)(=O)Cc1ccc(C#N)cc1.
What is the InChIKey of 4-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonylmethyl]benzonitrile?
The InChIKey is GNINDMFRWAEKDV-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H16N2O2S/c1-13-10-16-4-2-3-5-17(16)19(13)22(20,21)12-15-8-6-14(11-18)7-9-15/h2-9,13H,10,12H2,1H3/t13-/m1/s1.
What are the key properties of 4-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonylmethyl]benzonitrile?
4-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonylmethyl]benzonitrile has a molecular weight of 312.39 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]sulfonylmethyl]benzonitrile is sourced from PubChem (CID 41037225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).