3-[2-(4-bromophenyl)acetyl]-1H-indole-4-carbonitrile

C17H11BrN2O — CID 107918738

IUPAC3-[2-(4-bromophenyl)acetyl]-1H-indole-4-carbonitrile
SMILESN#Cc1cccc2[nH]cc(C(=O)Cc3ccc(Br)cc3)c12
InChIInChI=1S/C17H11BrN2O/c18-13-6-4-11(5-7-13)8-16(21)14-10-20-15-3-1-2-12(9-19)17(14)15/h1-7,10,20H,8H2
InChIKeyCXVWPCZDLUNGOY-UHFFFAOYSA-N
MW339.19 g/mol
LogP4.23
Rot. Bonds3

About 3-[2-(4-bromophenyl)acetyl]-1H-indole-4-carbonitrile

3-[2-(4-bromophenyl)acetyl]-1H-indole-4-carbonitrile (PubChem CID 107918738) has the molecular formula C17H11BrN2O and a molecular weight of 339.19 g/mol. Its IUPAC name is 3-[2-(4-bromophenyl)acetyl]-1H-indole-4-carbonitrile.

Molecular Properties

Compound Name3-[2-(4-bromophenyl)acetyl]-1H-indole-4-carbonitrile
PubChem CID107918738
Molecular FormulaC17H11BrN2O
Molecular Weight339.19 g/mol
Exact Mass338.01
IUPAC Name3-[2-(4-bromophenyl)acetyl]-1H-indole-4-carbonitrile
SMILESN#Cc1cccc2[nH]cc(C(=O)Cc3ccc(Br)cc3)c12
InChIInChI=1S/C17H11BrN2O/c18-13-6-4-11(5-7-13)8-16(21)14-10-20-15-3-1-2-12(9-19)17(14)15/h1-7,10,20H,8H2
InChIKeyCXVWPCZDLUNGOY-UHFFFAOYSA-N
XLogP4.23
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.19
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-bromo-2-fluorobenzoyl)-1H-indole-4-carbonitrile
CID 107918686
4-(4-cyano-1H-indol-3-yl)-2,2-dimethyl-4-oxobutanoic acid
CID 107918746
2-[2-(4-cyano-1H-indol-3-yl)-2-oxoethoxy]acetic acid
CID 107918751
3-(3-cyclopentylpropanoyl)-1H-indole-4-carbonitrile
CID 107918690
3-(2,2-dimethylpropanoyl)-1H-indole-4-carbonitrile
CID 107918562
2-(4-bromophenyl)-1-(4,6-dichloro-1H-indol-3-yl)ethanone
CID 103427819
3-(2-bromo-3-fluorobenzoyl)-1H-indole-4-carbonitrile
CID 107918646
3-[3-(2,2-difluoroethoxy)propanoyl]-1H-indole-4-carbonitrile
CID 107918644
3-(2-methylbenzoyl)-1H-indole-4-carbonitrile
CID 107918715
3-(1-methylcyclopentanecarbonyl)-1H-indole-4-carbonitrile
CID 107918637
3-(2-amino-5-methylbenzoyl)-1H-indole-4-carbonitrile
CID 107919633
1-(4-fluoro-1H-indol-3-yl)-2-phenylethanone
CID 82792772

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-bromophenyl)acetyl]-1H-indole-4-carbonitrile?
The IUPAC name of 3-[2-(4-bromophenyl)acetyl]-1H-indole-4-carbonitrile (CID 107918738) is 3-[2-(4-bromophenyl)acetyl]-1H-indole-4-carbonitrile.
What is the SMILES notation for 3-[2-(4-bromophenyl)acetyl]-1H-indole-4-carbonitrile?
The canonical SMILES for 3-[2-(4-bromophenyl)acetyl]-1H-indole-4-carbonitrile is N#Cc1cccc2[nH]cc(C(=O)Cc3ccc(Br)cc3)c12.
What is the InChIKey of 3-[2-(4-bromophenyl)acetyl]-1H-indole-4-carbonitrile?
The InChIKey is CXVWPCZDLUNGOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrN2O/c18-13-6-4-11(5-7-13)8-16(21)14-10-20-15-3-1-2-12(9-19)17(14)15/h1-7,10,20H,8H2.
What are the key properties of 3-[2-(4-bromophenyl)acetyl]-1H-indole-4-carbonitrile?
3-[2-(4-bromophenyl)acetyl]-1H-indole-4-carbonitrile has a molecular weight of 339.19 g/mol, XLogP of 4.23, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-bromophenyl)acetyl]-1H-indole-4-carbonitrile is sourced from PubChem (CID 107918738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).