1-(benzenesulfonyl)-2-(2-bromoacetyl)indole-5-carbonitrile

C17H11BrN2O3S — CID 89395225

IUPAC1-(benzenesulfonyl)-2-(2-bromoacetyl)indole-5-carbonitrile
SMILESN#Cc1ccc2c(c1)cc(C(=O)CBr)n2S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H11BrN2O3S/c18-10-17(21)16-9-13-8-12(11-19)6-7-15(13)20(16)24(22,23)14-4-2-1-3-5-14/h1-9H,10H2
InChIKeyDLONURJOSPZHHR-UHFFFAOYSA-N
MW403.26 g/mol
LogP3.33
Rot. Bonds4

About 1-(benzenesulfonyl)-2-(2-bromoacetyl)indole-5-carbonitrile

1-(benzenesulfonyl)-2-(2-bromoacetyl)indole-5-carbonitrile (PubChem CID 89395225) has the molecular formula C17H11BrN2O3S and a molecular weight of 403.26 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-2-(2-bromoacetyl)indole-5-carbonitrile.

Molecular Properties

Compound Name1-(benzenesulfonyl)-2-(2-bromoacetyl)indole-5-carbonitrile
PubChem CID89395225
Molecular FormulaC17H11BrN2O3S
Molecular Weight403.26 g/mol
Exact Mass401.97
IUPAC Name1-(benzenesulfonyl)-2-(2-bromoacetyl)indole-5-carbonitrile
SMILESN#Cc1ccc2c(c1)cc(C(=O)CBr)n2S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H11BrN2O3S/c18-10-17(21)16-9-13-8-12(11-19)6-7-15(13)20(16)24(22,23)14-4-2-1-3-5-14/h1-9H,10H2
InChIKeyDLONURJOSPZHHR-UHFFFAOYSA-N
XLogP3.33
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 ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-2-(2-bromoacetyl)indole-5-carbonitrile?
The IUPAC name of 1-(benzenesulfonyl)-2-(2-bromoacetyl)indole-5-carbonitrile (CID 89395225) is 1-(benzenesulfonyl)-2-(2-bromoacetyl)indole-5-carbonitrile.
What is the SMILES notation for 1-(benzenesulfonyl)-2-(2-bromoacetyl)indole-5-carbonitrile?
The canonical SMILES for 1-(benzenesulfonyl)-2-(2-bromoacetyl)indole-5-carbonitrile is N#Cc1ccc2c(c1)cc(C(=O)CBr)n2S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonyl)-2-(2-bromoacetyl)indole-5-carbonitrile?
The InChIKey is DLONURJOSPZHHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrN2O3S/c18-10-17(21)16-9-13-8-12(11-19)6-7-15(13)20(16)24(22,23)14-4-2-1-3-5-14/h1-9H,10H2.
What are the key properties of 1-(benzenesulfonyl)-2-(2-bromoacetyl)indole-5-carbonitrile?
1-(benzenesulfonyl)-2-(2-bromoacetyl)indole-5-carbonitrile has a molecular weight of 403.26 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-2-(2-bromoacetyl)indole-5-carbonitrile is sourced from PubChem (CID 89395225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).