1-[(4-bromophenyl)methyl]-7-ethylindole-3-carbonitrile

C18H15BrN2 — CID 972873

IUPAC1-[(4-bromophenyl)methyl]-7-ethylindole-3-carbonitrile
SMILESCCc1cccc2c(C#N)cn(Cc3ccc(Br)cc3)c12
InChIInChI=1S/C18H15BrN2/c1-2-14-4-3-5-17-15(10-20)12-21(18(14)17)11-13-6-8-16(19)9-7-13/h3-9,12H,2,11H2,1H3
InChIKeyNJIRTUMAFJSLAX-UHFFFAOYSA-N
MW339.24 g/mol
LogP4.89
Rot. Bonds3

About 1-[(4-bromophenyl)methyl]-7-ethylindole-3-carbonitrile

1-[(4-bromophenyl)methyl]-7-ethylindole-3-carbonitrile (PubChem CID 972873) has the molecular formula C18H15BrN2 and a molecular weight of 339.24 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-7-ethylindole-3-carbonitrile.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-7-ethylindole-3-carbonitrile
PubChem CID972873
Molecular FormulaC18H15BrN2
Molecular Weight339.24 g/mol
Exact Mass338.04
IUPAC Name1-[(4-bromophenyl)methyl]-7-ethylindole-3-carbonitrile
SMILESCCc1cccc2c(C#N)cn(Cc3ccc(Br)cc3)c12
InChIInChI=1S/C18H15BrN2/c1-2-14-4-3-5-17-15(10-20)12-21(18(14)17)11-13-6-8-16(19)9-7-13/h3-9,12H,2,11H2,1H3
InChIKeyNJIRTUMAFJSLAX-UHFFFAOYSA-N
XLogP4.89
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.24
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[(4-bromophenyl)methyl]-7-ethylindole-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-7-ethylindole-3-carbonitrile?
The IUPAC name of 1-[(4-bromophenyl)methyl]-7-ethylindole-3-carbonitrile (CID 972873) is 1-[(4-bromophenyl)methyl]-7-ethylindole-3-carbonitrile.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-7-ethylindole-3-carbonitrile?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-7-ethylindole-3-carbonitrile is CCc1cccc2c(C#N)cn(Cc3ccc(Br)cc3)c12.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-7-ethylindole-3-carbonitrile?
The InChIKey is NJIRTUMAFJSLAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN2/c1-2-14-4-3-5-17-15(10-20)12-21(18(14)17)11-13-6-8-16(19)9-7-13/h3-9,12H,2,11H2,1H3.
What are the key properties of 1-[(4-bromophenyl)methyl]-7-ethylindole-3-carbonitrile?
1-[(4-bromophenyl)methyl]-7-ethylindole-3-carbonitrile has a molecular weight of 339.24 g/mol, XLogP of 4.89, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-7-ethylindole-3-carbonitrile is sourced from PubChem (CID 972873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).