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

C15H14BrFN2O — CID 137375980

IUPAC3-bromo-6-fluoro-1-(4-hydroxycyclohexyl)indole-5-carbonitrile
SMILESN#Cc1cc2c(Br)cn(C3CCC(O)CC3)c2cc1F
InChIInChI=1S/C15H14BrFN2O/c16-13-8-19(10-1-3-11(20)4-2-10)15-6-14(17)9(7-18)5-12(13)15/h5-6,8,10-11,20H,1-4H2
InChIKeyLDYQLJPJOBVHEE-UHFFFAOYSA-N
MW337.19 g/mol
LogP3.89
Rot. Bonds1

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

3-bromo-6-fluoro-1-(4-hydroxycyclohexyl)indole-5-carbonitrile (PubChem CID 137375980) has the molecular formula C15H14BrFN2O and a molecular weight of 337.19 g/mol. Its IUPAC name is 3-bromo-6-fluoro-1-(4-hydroxycyclohexyl)indole-5-carbonitrile.

Molecular Properties

Compound Name3-bromo-6-fluoro-1-(4-hydroxycyclohexyl)indole-5-carbonitrile
PubChem CID137375980
Molecular FormulaC15H14BrFN2O
Molecular Weight337.19 g/mol
Exact Mass336.03
IUPAC Name3-bromo-6-fluoro-1-(4-hydroxycyclohexyl)indole-5-carbonitrile
SMILESN#Cc1cc2c(Br)cn(C3CCC(O)CC3)c2cc1F
InChIInChI=1S/C15H14BrFN2O/c16-13-8-19(10-1-3-11(20)4-2-10)15-6-14(17)9(7-18)5-12(13)15/h5-6,8,10-11,20H,1-4H2
InChIKeyLDYQLJPJOBVHEE-UHFFFAOYSA-N
XLogP3.89
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.19
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-fluoro-1-(4-hydroxycyclohexyl)indole-5-carbonitrile?
The IUPAC name of 3-bromo-6-fluoro-1-(4-hydroxycyclohexyl)indole-5-carbonitrile (CID 137375980) is 3-bromo-6-fluoro-1-(4-hydroxycyclohexyl)indole-5-carbonitrile.
What is the SMILES notation for 3-bromo-6-fluoro-1-(4-hydroxycyclohexyl)indole-5-carbonitrile?
The canonical SMILES for 3-bromo-6-fluoro-1-(4-hydroxycyclohexyl)indole-5-carbonitrile is N#Cc1cc2c(Br)cn(C3CCC(O)CC3)c2cc1F.
What is the InChIKey of 3-bromo-6-fluoro-1-(4-hydroxycyclohexyl)indole-5-carbonitrile?
The InChIKey is LDYQLJPJOBVHEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrFN2O/c16-13-8-19(10-1-3-11(20)4-2-10)15-6-14(17)9(7-18)5-12(13)15/h5-6,8,10-11,20H,1-4H2.
What are the key properties of 3-bromo-6-fluoro-1-(4-hydroxycyclohexyl)indole-5-carbonitrile?
3-bromo-6-fluoro-1-(4-hydroxycyclohexyl)indole-5-carbonitrile has a molecular weight of 337.19 g/mol, XLogP of 3.89, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6-fluoro-1-(4-hydroxycyclohexyl)indole-5-carbonitrile is sourced from PubChem (CID 137375980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).