3-(4-bromobutyl)-1-naphthalen-1-ylsulfonylindole-5-carbonitrile

C23H19BrN2O2S — CID 141350735

IUPAC3-(4-bromobutyl)-1-naphthalen-1-ylsulfonylindole-5-carbonitrile
SMILESN#Cc1ccc2c(c1)c(CCCCBr)cn2S(=O)(=O)c1cccc2ccccc12
InChIInChI=1S/C23H19BrN2O2S/c24-13-4-3-7-19-16-26(22-12-11-17(15-25)14-21(19)22)29(27,28)23-10-5-8-18-6-1-2-9-20(18)23/h1-2,5-6,8-12,14,16H,3-4,7,13H2
InChIKeyBIWRKYBIIAPENX-UHFFFAOYSA-N
MW467.39 g/mol
LogP5.62
Rot. Bonds6

About 3-(4-bromobutyl)-1-naphthalen-1-ylsulfonylindole-5-carbonitrile

3-(4-bromobutyl)-1-naphthalen-1-ylsulfonylindole-5-carbonitrile (PubChem CID 141350735) has the molecular formula C23H19BrN2O2S and a molecular weight of 467.39 g/mol. Its IUPAC name is 3-(4-bromobutyl)-1-naphthalen-1-ylsulfonylindole-5-carbonitrile.

Molecular Properties

Compound Name3-(4-bromobutyl)-1-naphthalen-1-ylsulfonylindole-5-carbonitrile
PubChem CID141350735
Molecular FormulaC23H19BrN2O2S
Molecular Weight467.39 g/mol
Exact Mass466.04
IUPAC Name3-(4-bromobutyl)-1-naphthalen-1-ylsulfonylindole-5-carbonitrile
SMILESN#Cc1ccc2c(c1)c(CCCCBr)cn2S(=O)(=O)c1cccc2ccccc12
InChIInChI=1S/C23H19BrN2O2S/c24-13-4-3-7-19-16-26(22-12-11-17(15-25)14-21(19)22)29(27,28)23-10-5-8-18-6-1-2-9-20(18)23/h1-2,5-6,8-12,14,16H,3-4,7,13H2
InChIKeyBIWRKYBIIAPENX-UHFFFAOYSA-N
XLogP5.62
TPSA62.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.39
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromobutyl)-1-naphthalen-1-ylsulfonylindole-5-carbonitrile?
The IUPAC name of 3-(4-bromobutyl)-1-naphthalen-1-ylsulfonylindole-5-carbonitrile (CID 141350735) is 3-(4-bromobutyl)-1-naphthalen-1-ylsulfonylindole-5-carbonitrile.
What is the SMILES notation for 3-(4-bromobutyl)-1-naphthalen-1-ylsulfonylindole-5-carbonitrile?
The canonical SMILES for 3-(4-bromobutyl)-1-naphthalen-1-ylsulfonylindole-5-carbonitrile is N#Cc1ccc2c(c1)c(CCCCBr)cn2S(=O)(=O)c1cccc2ccccc12.
What is the InChIKey of 3-(4-bromobutyl)-1-naphthalen-1-ylsulfonylindole-5-carbonitrile?
The InChIKey is BIWRKYBIIAPENX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrN2O2S/c24-13-4-3-7-19-16-26(22-12-11-17(15-25)14-21(19)22)29(27,28)23-10-5-8-18-6-1-2-9-20(18)23/h1-2,5-6,8-12,14,16H,3-4,7,13H2.
What are the key properties of 3-(4-bromobutyl)-1-naphthalen-1-ylsulfonylindole-5-carbonitrile?
3-(4-bromobutyl)-1-naphthalen-1-ylsulfonylindole-5-carbonitrile has a molecular weight of 467.39 g/mol, XLogP of 5.62, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromobutyl)-1-naphthalen-1-ylsulfonylindole-5-carbonitrile is sourced from PubChem (CID 141350735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).