3-bromo-6-fluoro-1-(4-oxocyclohexyl)indole-5-carbonitrile

C15H12BrFN2O — CID 137367773

IUPAC3-bromo-6-fluoro-1-(4-oxocyclohexyl)indole-5-carbonitrile
SMILESN#Cc1cc2c(Br)cn(C3CCC(=O)CC3)c2cc1F
InChIInChI=1S/C15H12BrFN2O/c16-13-8-19(10-1-3-11(20)4-2-10)15-6-14(17)9(7-18)5-12(13)15/h5-6,8,10H,1-4H2
InChIKeyCTGULJTVEFYOFW-UHFFFAOYSA-N
MW335.18 g/mol
LogP4.10
Rot. Bonds1

About 3-bromo-6-fluoro-1-(4-oxocyclohexyl)indole-5-carbonitrile

3-bromo-6-fluoro-1-(4-oxocyclohexyl)indole-5-carbonitrile (PubChem CID 137367773) has the molecular formula C15H12BrFN2O and a molecular weight of 335.18 g/mol. Its IUPAC name is 3-bromo-6-fluoro-1-(4-oxocyclohexyl)indole-5-carbonitrile.

Molecular Properties

Compound Name3-bromo-6-fluoro-1-(4-oxocyclohexyl)indole-5-carbonitrile
PubChem CID137367773
Molecular FormulaC15H12BrFN2O
Molecular Weight335.18 g/mol
Exact Mass334.01
IUPAC Name3-bromo-6-fluoro-1-(4-oxocyclohexyl)indole-5-carbonitrile
SMILESN#Cc1cc2c(Br)cn(C3CCC(=O)CC3)c2cc1F
InChIInChI=1S/C15H12BrFN2O/c16-13-8-19(10-1-3-11(20)4-2-10)15-6-14(17)9(7-18)5-12(13)15/h5-6,8,10H,1-4H2
InChIKeyCTGULJTVEFYOFW-UHFFFAOYSA-N
XLogP4.10
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.18
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-bromo-6-fluoro-1-(4-oxocyclohexyl)indole-5-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 3-bromo-6-fluoro-1-(4-oxocyclohexyl)indole-5-carbonitrile?
The IUPAC name of 3-bromo-6-fluoro-1-(4-oxocyclohexyl)indole-5-carbonitrile (CID 137367773) is 3-bromo-6-fluoro-1-(4-oxocyclohexyl)indole-5-carbonitrile.
What is the SMILES notation for 3-bromo-6-fluoro-1-(4-oxocyclohexyl)indole-5-carbonitrile?
The canonical SMILES for 3-bromo-6-fluoro-1-(4-oxocyclohexyl)indole-5-carbonitrile is N#Cc1cc2c(Br)cn(C3CCC(=O)CC3)c2cc1F.
What is the InChIKey of 3-bromo-6-fluoro-1-(4-oxocyclohexyl)indole-5-carbonitrile?
The InChIKey is CTGULJTVEFYOFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrFN2O/c16-13-8-19(10-1-3-11(20)4-2-10)15-6-14(17)9(7-18)5-12(13)15/h5-6,8,10H,1-4H2.
What are the key properties of 3-bromo-6-fluoro-1-(4-oxocyclohexyl)indole-5-carbonitrile?
3-bromo-6-fluoro-1-(4-oxocyclohexyl)indole-5-carbonitrile has a molecular weight of 335.18 g/mol, XLogP of 4.10, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6-fluoro-1-(4-oxocyclohexyl)indole-5-carbonitrile is sourced from PubChem (CID 137367773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).