1-[2-(2-bromophenyl)-2-oxoethyl]indole-6-carbonitrile

C17H11BrN2O — CID 107916847

IUPAC1-[2-(2-bromophenyl)-2-oxoethyl]indole-6-carbonitrile
SMILESN#Cc1ccc2ccn(CC(=O)c3ccccc3Br)c2c1
InChIInChI=1S/C17H11BrN2O/c18-15-4-2-1-3-14(15)17(21)11-20-8-7-13-6-5-12(10-19)9-16(13)20/h1-9H,11H2
InChIKeyCRIWKYHIBMDVLY-UHFFFAOYSA-N
MW339.19 g/mol
LogP4.16
Rot. Bonds3

About 1-[2-(2-bromophenyl)-2-oxoethyl]indole-6-carbonitrile

1-[2-(2-bromophenyl)-2-oxoethyl]indole-6-carbonitrile (PubChem CID 107916847) has the molecular formula C17H11BrN2O and a molecular weight of 339.19 g/mol. Its IUPAC name is 1-[2-(2-bromophenyl)-2-oxoethyl]indole-6-carbonitrile.

Molecular Properties

Compound Name1-[2-(2-bromophenyl)-2-oxoethyl]indole-6-carbonitrile
PubChem CID107916847
Molecular FormulaC17H11BrN2O
Molecular Weight339.19 g/mol
Exact Mass338.01
IUPAC Name1-[2-(2-bromophenyl)-2-oxoethyl]indole-6-carbonitrile
SMILESN#Cc1ccc2ccn(CC(=O)c3ccccc3Br)c2c1
InChIInChI=1S/C17H11BrN2O/c18-15-4-2-1-3-14(15)17(21)11-20-8-7-13-6-5-12(10-19)9-16(13)20/h1-9H,11H2
InChIKeyCRIWKYHIBMDVLY-UHFFFAOYSA-N
XLogP4.16
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.19
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(6-cyanoindol-1-yl)methyl]benzamide
CID 107917663
1-(3-methyl-2-oxobutyl)indole-6-carbonitrile
CID 107916815
1-(2-oxopentyl)indole-6-carbonitrile
CID 107916852
2-(6-cyanoindol-1-yl)-N-ethyl-N-methylacetamide
CID 114015633
ethanol;1-ethylindole-6-carbonitrile
CID 143239367
cobalt;1-ethylindole-6-carbonitrile
CID 58657427
1-(3-hydroxypropyl)indole-6-carbonitrile
CID 15490884
1-(naphthalen-2-ylmethyl)indole-6-carbonitrile
CID 91690044
2-(6-fluoroindol-1-yl)-1-(2-methylphenyl)ethanone
CID 62023950
1-(2-fluorophenyl)-2-(6-methylindol-1-yl)ethanone
CID 62025038
2-(6-chloroindol-1-yl)-1-(2-methylphenyl)ethanone
CID 62024325
hydrazinyl 3-(6-cyanoindol-1-yl)propanoate
CID 107917655

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-bromophenyl)-2-oxoethyl]indole-6-carbonitrile?
The IUPAC name of 1-[2-(2-bromophenyl)-2-oxoethyl]indole-6-carbonitrile (CID 107916847) is 1-[2-(2-bromophenyl)-2-oxoethyl]indole-6-carbonitrile.
What is the SMILES notation for 1-[2-(2-bromophenyl)-2-oxoethyl]indole-6-carbonitrile?
The canonical SMILES for 1-[2-(2-bromophenyl)-2-oxoethyl]indole-6-carbonitrile is N#Cc1ccc2ccn(CC(=O)c3ccccc3Br)c2c1.
What is the InChIKey of 1-[2-(2-bromophenyl)-2-oxoethyl]indole-6-carbonitrile?
The InChIKey is CRIWKYHIBMDVLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrN2O/c18-15-4-2-1-3-14(15)17(21)11-20-8-7-13-6-5-12(10-19)9-16(13)20/h1-9H,11H2.
What are the key properties of 1-[2-(2-bromophenyl)-2-oxoethyl]indole-6-carbonitrile?
1-[2-(2-bromophenyl)-2-oxoethyl]indole-6-carbonitrile has a molecular weight of 339.19 g/mol, XLogP of 4.16, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-bromophenyl)-2-oxoethyl]indole-6-carbonitrile is sourced from PubChem (CID 107916847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).