3-acetyl-1-(benzenesulfonyl)indole-5-carbonitrile

C17H12N2O3S — CID 46891040

IUPAC3-acetyl-1-(benzenesulfonyl)indole-5-carbonitrile
SMILESCC(=O)c1cn(S(=O)(=O)c2ccccc2)c2ccc(C#N)cc12
InChIInChI=1S/C17H12N2O3S/c1-12(20)16-11-19(17-8-7-13(10-18)9-15(16)17)23(21,22)14-5-3-2-4-6-14/h2-9,11H,1H3
InChIKeyBBLFIAZNZVOSFP-UHFFFAOYSA-N
MW324.36 g/mol
LogP2.95
Rot. Bonds3

About 3-acetyl-1-(benzenesulfonyl)indole-5-carbonitrile

3-acetyl-1-(benzenesulfonyl)indole-5-carbonitrile (PubChem CID 46891040) has the molecular formula C17H12N2O3S and a molecular weight of 324.36 g/mol. Its IUPAC name is 3-acetyl-1-(benzenesulfonyl)indole-5-carbonitrile.

Molecular Properties

Compound Name3-acetyl-1-(benzenesulfonyl)indole-5-carbonitrile
PubChem CID46891040
Molecular FormulaC17H12N2O3S
Molecular Weight324.36 g/mol
Exact Mass324.06
IUPAC Name3-acetyl-1-(benzenesulfonyl)indole-5-carbonitrile
SMILESCC(=O)c1cn(S(=O)(=O)c2ccccc2)c2ccc(C#N)cc12
InChIInChI=1S/C17H12N2O3S/c1-12(20)16-11-19(17-8-7-13(10-18)9-15(16)17)23(21,22)14-5-3-2-4-6-14/h2-9,11H,1H3
InChIKeyBBLFIAZNZVOSFP-UHFFFAOYSA-N
XLogP2.95
TPSA79.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-1-(benzenesulfonyl)indole-5-carbonitrile?
The IUPAC name of 3-acetyl-1-(benzenesulfonyl)indole-5-carbonitrile (CID 46891040) is 3-acetyl-1-(benzenesulfonyl)indole-5-carbonitrile.
What is the SMILES notation for 3-acetyl-1-(benzenesulfonyl)indole-5-carbonitrile?
The canonical SMILES for 3-acetyl-1-(benzenesulfonyl)indole-5-carbonitrile is CC(=O)c1cn(S(=O)(=O)c2ccccc2)c2ccc(C#N)cc12.
What is the InChIKey of 3-acetyl-1-(benzenesulfonyl)indole-5-carbonitrile?
The InChIKey is BBLFIAZNZVOSFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O3S/c1-12(20)16-11-19(17-8-7-13(10-18)9-15(16)17)23(21,22)14-5-3-2-4-6-14/h2-9,11H,1H3.
What are the key properties of 3-acetyl-1-(benzenesulfonyl)indole-5-carbonitrile?
3-acetyl-1-(benzenesulfonyl)indole-5-carbonitrile has a molecular weight of 324.36 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-1-(benzenesulfonyl)indole-5-carbonitrile is sourced from PubChem (CID 46891040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).