3-[(1-methyl-2-oxo-3H-indol-5-yl)sulfonyl]propanenitrile

C12H12N2O3S — CID 116855309

IUPAC3-[(1-methyl-2-oxo-3H-indol-5-yl)sulfonyl]propanenitrile
SMILESCN1C(=O)Cc2cc(S(=O)(=O)CCC#N)ccc21
InChIInChI=1S/C12H12N2O3S/c1-14-11-4-3-10(7-9(11)8-12(14)15)18(16,17)6-2-5-13/h3-4,7H,2,6,8H2,1H3
InChIKeyPVKBQMWPUOCEPT-UHFFFAOYSA-N
MW264.31 g/mol
LogP0.89
Rot. Bonds3

About 3-[(1-methyl-2-oxo-3H-indol-5-yl)sulfonyl]propanenitrile

3-[(1-methyl-2-oxo-3H-indol-5-yl)sulfonyl]propanenitrile (PubChem CID 116855309) has the molecular formula C12H12N2O3S and a molecular weight of 264.31 g/mol. Its IUPAC name is 3-[(1-methyl-2-oxo-3H-indol-5-yl)sulfonyl]propanenitrile.

Molecular Properties

Compound Name3-[(1-methyl-2-oxo-3H-indol-5-yl)sulfonyl]propanenitrile
PubChem CID116855309
Molecular FormulaC12H12N2O3S
Molecular Weight264.31 g/mol
Exact Mass264.06
IUPAC Name3-[(1-methyl-2-oxo-3H-indol-5-yl)sulfonyl]propanenitrile
SMILESCN1C(=O)Cc2cc(S(=O)(=O)CCC#N)ccc21
InChIInChI=1S/C12H12N2O3S/c1-14-11-4-3-10(7-9(11)8-12(14)15)18(16,17)6-2-5-13/h3-4,7H,2,6,8H2,1H3
InChIKeyPVKBQMWPUOCEPT-UHFFFAOYSA-N
XLogP0.89
TPSA78.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(1-methyl-2-oxo-3H-indol-5-yl)butanenitrile
CID 82471108
3-cyano-N-methyl-N-(1-methyl-2-oxo-3H-indol-5-yl)propanamide
CID 115173643
N-(3,4-difluorophenyl)-3-[(1-methyl-2-oxo-3H-indol-5-yl)sulfonyl]propanamide
CID 20938219
N-(3-chlorophenyl)-3-[(1-methyl-2-oxo-3H-indol-5-yl)sulfonyl]propanamide
CID 20938090
1-methyl-5-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]-3H-indol-2-one
CID 110721628
1-methyl-2-oxo-N-pyrimidin-2-yl-3H-indole-5-sulfonamide
CID 110756701
N-(2,4-dimethoxyphenyl)-3-[(1-methyl-2-oxo-3H-indol-5-yl)sulfonyl]propanamide
CID 20938087
3-[(1-methyl-2-oxo-3H-indol-5-yl)sulfonyl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)propanamide
CID 20938140
N-[2-(ethylamino)ethyl]-1-methyl-2-oxo-3H-indole-5-sulfonamide
CID 62664588
N-[(4-ethylphenyl)methyl]-1-methyl-2-oxo-3H-indole-5-sulfonamide
CID 110779553
1-methyl-2-oxo-N-(2-pyrrol-1-ylethyl)-3H-indole-5-sulfonamide
CID 110716372
N-(cyanomethyl)-2-(1-methyl-2-oxo-3H-indol-5-yl)acetamide
CID 82477992

Frequently Asked Questions

What is the IUPAC name of 3-[(1-methyl-2-oxo-3H-indol-5-yl)sulfonyl]propanenitrile?
The IUPAC name of 3-[(1-methyl-2-oxo-3H-indol-5-yl)sulfonyl]propanenitrile (CID 116855309) is 3-[(1-methyl-2-oxo-3H-indol-5-yl)sulfonyl]propanenitrile.
What is the SMILES notation for 3-[(1-methyl-2-oxo-3H-indol-5-yl)sulfonyl]propanenitrile?
The canonical SMILES for 3-[(1-methyl-2-oxo-3H-indol-5-yl)sulfonyl]propanenitrile is CN1C(=O)Cc2cc(S(=O)(=O)CCC#N)ccc21.
What is the InChIKey of 3-[(1-methyl-2-oxo-3H-indol-5-yl)sulfonyl]propanenitrile?
The InChIKey is PVKBQMWPUOCEPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3S/c1-14-11-4-3-10(7-9(11)8-12(14)15)18(16,17)6-2-5-13/h3-4,7H,2,6,8H2,1H3.
What are the key properties of 3-[(1-methyl-2-oxo-3H-indol-5-yl)sulfonyl]propanenitrile?
3-[(1-methyl-2-oxo-3H-indol-5-yl)sulfonyl]propanenitrile has a molecular weight of 264.31 g/mol, XLogP of 0.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-methyl-2-oxo-3H-indol-5-yl)sulfonyl]propanenitrile is sourced from PubChem (CID 116855309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).