3-[1-(benzenesulfonyl)-6-bromoindol-2-yl]-3-oxopropanenitrile

C17H11BrN2O3S — CID 126608417

IUPAC3-[1-(benzenesulfonyl)-6-bromoindol-2-yl]-3-oxopropanenitrile
SMILESN#CCC(=O)c1cc2ccc(Br)cc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H11BrN2O3S/c18-13-7-6-12-10-16(17(21)8-9-19)20(15(12)11-13)24(22,23)14-4-2-1-3-5-14/h1-7,10-11H,8H2
InChIKeyDVKKZORMTUAMIR-UHFFFAOYSA-N
MW403.26 g/mol
LogP3.74
Rot. Bonds4

About 3-[1-(benzenesulfonyl)-6-bromoindol-2-yl]-3-oxopropanenitrile

3-[1-(benzenesulfonyl)-6-bromoindol-2-yl]-3-oxopropanenitrile (PubChem CID 126608417) has the molecular formula C17H11BrN2O3S and a molecular weight of 403.26 g/mol. Its IUPAC name is 3-[1-(benzenesulfonyl)-6-bromoindol-2-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[1-(benzenesulfonyl)-6-bromoindol-2-yl]-3-oxopropanenitrile
PubChem CID126608417
Molecular FormulaC17H11BrN2O3S
Molecular Weight403.26 g/mol
Exact Mass401.97
IUPAC Name3-[1-(benzenesulfonyl)-6-bromoindol-2-yl]-3-oxopropanenitrile
SMILESN#CCC(=O)c1cc2ccc(Br)cc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H11BrN2O3S/c18-13-7-6-12-10-16(17(21)8-9-19)20(15(12)11-13)24(22,23)14-4-2-1-3-5-14/h1-7,10-11H,8H2
InChIKeyDVKKZORMTUAMIR-UHFFFAOYSA-N
XLogP3.74
TPSA79.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.26
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(benzenesulfonyl)-2-(2-bromoacetyl)indole-5-carbonitrile
CID 89395225
ethyl 1-(benzenesulfonyl)-6-cyanoindole-2-carboxylate
CID 126608454
[1-(benzenesulfonyl)indol-2-yl]-naphthalen-2-ylmethanone
CID 56955530
[1-(benzenesulfonyl)-6-chloroindol-2-yl]-(4-methylphenyl)methanone
CID 23003432
tert-butyl 2-[2-(2-cyanoacetyl)-5-methyl-1-(4-methylphenyl)sulfonylindol-6-yl]acetate
CID 157066400
1-(benzenesulfonyl)indole-2-carbonyl chloride
CID 2776221
1-(benzenesulfonyl)-2-methylindole-6-carbonitrile
CID 170985237
ethyl 1-(benzenesulfonyl)indole-2-carboxylate
CID 506886
[1-(benzenesulfonyl)indol-2-yl]-(3,5-dibromo-1,2,4-triazol-1-yl)methanone
CID 175588444
(Z)-2-[1-(benzenesulfonyl)indole-2-carbonyl]-3-(dimethylamino)prop-2-enenitrile
CID 135144289
1-[1-(benzenesulfonyl)indol-2-yl]-3-methylbut-2-en-1-one
CID 23254190
3-[5-bromo-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]indol-2-yl]-3-oxopropanenitrile
CID 126512796

Frequently Asked Questions

What is the IUPAC name of 3-[1-(benzenesulfonyl)-6-bromoindol-2-yl]-3-oxopropanenitrile?
The IUPAC name of 3-[1-(benzenesulfonyl)-6-bromoindol-2-yl]-3-oxopropanenitrile (CID 126608417) is 3-[1-(benzenesulfonyl)-6-bromoindol-2-yl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[1-(benzenesulfonyl)-6-bromoindol-2-yl]-3-oxopropanenitrile?
The canonical SMILES for 3-[1-(benzenesulfonyl)-6-bromoindol-2-yl]-3-oxopropanenitrile is N#CCC(=O)c1cc2ccc(Br)cc2n1S(=O)(=O)c1ccccc1.
What is the InChIKey of 3-[1-(benzenesulfonyl)-6-bromoindol-2-yl]-3-oxopropanenitrile?
The InChIKey is DVKKZORMTUAMIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrN2O3S/c18-13-7-6-12-10-16(17(21)8-9-19)20(15(12)11-13)24(22,23)14-4-2-1-3-5-14/h1-7,10-11H,8H2.
What are the key properties of 3-[1-(benzenesulfonyl)-6-bromoindol-2-yl]-3-oxopropanenitrile?
3-[1-(benzenesulfonyl)-6-bromoindol-2-yl]-3-oxopropanenitrile has a molecular weight of 403.26 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(benzenesulfonyl)-6-bromoindol-2-yl]-3-oxopropanenitrile is sourced from PubChem (CID 126608417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).