2-(4-methylsulfonyl-1H-pyrrolo[2,3-b]pyridin-3-yl)acetonitrile

C10H9N3O2S — CID 91440904

IUPAC2-(4-methylsulfonyl-1H-pyrrolo[2,3-b]pyridin-3-yl)acetonitrile
SMILESCS(=O)(=O)c1ccnc2[nH]cc(CC#N)c12
InChIInChI=1S/C10H9N3O2S/c1-16(14,15)8-3-5-12-10-9(8)7(2-4-11)6-13-10/h3,5-6H,2H2,1H3,(H,12,13)
InChIKeyKRDGSONNBAWGLF-UHFFFAOYSA-N
MW235.27 g/mol
LogP1.03
Rot. Bonds2

About 2-(4-methylsulfonyl-1H-pyrrolo[2,3-b]pyridin-3-yl)acetonitrile

2-(4-methylsulfonyl-1H-pyrrolo[2,3-b]pyridin-3-yl)acetonitrile (PubChem CID 91440904) has the molecular formula C10H9N3O2S and a molecular weight of 235.27 g/mol. Its IUPAC name is 2-(4-methylsulfonyl-1H-pyrrolo[2,3-b]pyridin-3-yl)acetonitrile.

Molecular Properties

Compound Name2-(4-methylsulfonyl-1H-pyrrolo[2,3-b]pyridin-3-yl)acetonitrile
PubChem CID91440904
Molecular FormulaC10H9N3O2S
Molecular Weight235.27 g/mol
Exact Mass235.04
IUPAC Name2-(4-methylsulfonyl-1H-pyrrolo[2,3-b]pyridin-3-yl)acetonitrile
SMILESCS(=O)(=O)c1ccnc2[nH]cc(CC#N)c12
InChIInChI=1S/C10H9N3O2S/c1-16(14,15)8-3-5-12-10-9(8)7(2-4-11)6-13-10/h3,5-6H,2H2,1H3,(H,12,13)
InChIKeyKRDGSONNBAWGLF-UHFFFAOYSA-N
XLogP1.03
TPSA86.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.27
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethane;2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetonitrile
CID 91517846
(3-ethyl-1H-pyrrolo[2,3-b]pyridin-4-yl)hydrazine
CID 165474233
2-(2-bromo-3-methyl-4-pyridinyl)acetonitrile
CID 118993108
ethane;3-methyl-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile
CID 145441189
3-(aminomethyl)-N,N-dimethyl-1H-pyrrolo[2,3-b]pyridin-4-amine
CID 84662739
4-cyano-N-[[4-(3,5-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]benzenesulfonamide
CID 58086448
(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methanamine
CID 84655944
N-[3-(cyanomethyl)-2-methylphenyl]methanesulfonamide
CID 18789726
2-(2-ethyl-3-methyl-4-pyridinyl)acetonitrile
CID 84764251
2-(1H-imidazo[4,5-b]pyridin-7-yl)acetonitrile
CID 84763973
2-(4-chloro-7-methoxy-1H-indol-3-yl)acetonitrile
CID 84787663
N,N-diethyl-4-formyl-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide
CID 135063355

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylsulfonyl-1H-pyrrolo[2,3-b]pyridin-3-yl)acetonitrile?
The IUPAC name of 2-(4-methylsulfonyl-1H-pyrrolo[2,3-b]pyridin-3-yl)acetonitrile (CID 91440904) is 2-(4-methylsulfonyl-1H-pyrrolo[2,3-b]pyridin-3-yl)acetonitrile.
What is the SMILES notation for 2-(4-methylsulfonyl-1H-pyrrolo[2,3-b]pyridin-3-yl)acetonitrile?
The canonical SMILES for 2-(4-methylsulfonyl-1H-pyrrolo[2,3-b]pyridin-3-yl)acetonitrile is CS(=O)(=O)c1ccnc2[nH]cc(CC#N)c12.
What is the InChIKey of 2-(4-methylsulfonyl-1H-pyrrolo[2,3-b]pyridin-3-yl)acetonitrile?
The InChIKey is KRDGSONNBAWGLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O2S/c1-16(14,15)8-3-5-12-10-9(8)7(2-4-11)6-13-10/h3,5-6H,2H2,1H3,(H,12,13).
What are the key properties of 2-(4-methylsulfonyl-1H-pyrrolo[2,3-b]pyridin-3-yl)acetonitrile?
2-(4-methylsulfonyl-1H-pyrrolo[2,3-b]pyridin-3-yl)acetonitrile has a molecular weight of 235.27 g/mol, XLogP of 1.03, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylsulfonyl-1H-pyrrolo[2,3-b]pyridin-3-yl)acetonitrile is sourced from PubChem (CID 91440904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).