4-[(1-methyl-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indol-3-yl)methylsulfonyl]butanenitrile

C14H22N2O3S — CID 162414908

IUPAC4-[(1-methyl-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indol-3-yl)methylsulfonyl]butanenitrile
SMILESCN1C(=O)C(CS(=O)(=O)CCCC#N)C2CCCCC21
InChIInChI=1S/C14H22N2O3S/c1-16-13-7-3-2-6-11(13)12(14(16)17)10-20(18,19)9-5-4-8-15/h11-13H,2-7,9-10H2,1H3
InChIKeyKMDIHUFCRRCLPR-UHFFFAOYSA-N
MW298.41 g/mol
LogP1.35
Rot. Bonds5

About 4-[(1-methyl-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indol-3-yl)methylsulfonyl]butanenitrile

4-[(1-methyl-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indol-3-yl)methylsulfonyl]butanenitrile (PubChem CID 162414908) has the molecular formula C14H22N2O3S and a molecular weight of 298.41 g/mol. Its IUPAC name is 4-[(1-methyl-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indol-3-yl)methylsulfonyl]butanenitrile.

Molecular Properties

Compound Name4-[(1-methyl-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indol-3-yl)methylsulfonyl]butanenitrile
PubChem CID162414908
Molecular FormulaC14H22N2O3S
Molecular Weight298.41 g/mol
Exact Mass298.14
IUPAC Name4-[(1-methyl-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indol-3-yl)methylsulfonyl]butanenitrile
SMILESCN1C(=O)C(CS(=O)(=O)CCCC#N)C2CCCCC21
InChIInChI=1S/C14H22N2O3S/c1-16-13-7-3-2-6-11(13)12(14(16)17)10-20(18,19)9-5-4-8-15/h11-13H,2-7,9-10H2,1H3
InChIKeyKMDIHUFCRRCLPR-UHFFFAOYSA-N
XLogP1.35
TPSA78.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(1-methyl-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indol-3-yl)methylsulfonyl]butanenitrile?
The IUPAC name of 4-[(1-methyl-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indol-3-yl)methylsulfonyl]butanenitrile (CID 162414908) is 4-[(1-methyl-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indol-3-yl)methylsulfonyl]butanenitrile.
What is the SMILES notation for 4-[(1-methyl-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indol-3-yl)methylsulfonyl]butanenitrile?
The canonical SMILES for 4-[(1-methyl-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indol-3-yl)methylsulfonyl]butanenitrile is CN1C(=O)C(CS(=O)(=O)CCCC#N)C2CCCCC21.
What is the InChIKey of 4-[(1-methyl-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indol-3-yl)methylsulfonyl]butanenitrile?
The InChIKey is KMDIHUFCRRCLPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3S/c1-16-13-7-3-2-6-11(13)12(14(16)17)10-20(18,19)9-5-4-8-15/h11-13H,2-7,9-10H2,1H3.
What are the key properties of 4-[(1-methyl-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indol-3-yl)methylsulfonyl]butanenitrile?
4-[(1-methyl-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indol-3-yl)methylsulfonyl]butanenitrile has a molecular weight of 298.41 g/mol, XLogP of 1.35, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-methyl-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indol-3-yl)methylsulfonyl]butanenitrile is sourced from PubChem (CID 162414908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).