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

C30H26Br2F2N4O2 — CID 158013178

IUPAC3-bromo-6-fluoro-1-(4-hydroxycyclohexyl)indole-5-carbonitrile;3-bromo-6-fluoro-1-(4-oxocyclohexyl)indole-5-carbonitrile
SMILESN#Cc1cc2c(Br)cn(C3CCC(=O)CC3)c2cc1F.N#Cc1cc2c(Br)cn(C3CCC(O)CC3)c2cc1F
InChIInChI=1S/C15H14BrFN2O.C15H12BrFN2O/c2*16-13-8-19(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;5-6,8,10H,1-4H2
InChIKeyFFDKMGWFDMQIRZ-UHFFFAOYSA-N
MW672.37 g/mol
LogP7.99
Rot. Bonds2

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

3-bromo-6-fluoro-1-(4-hydroxycyclohexyl)indole-5-carbonitrile;3-bromo-6-fluoro-1-(4-oxocyclohexyl)indole-5-carbonitrile (PubChem CID 158013178) has the molecular formula C30H26Br2F2N4O2 and a molecular weight of 672.37 g/mol. Its IUPAC name is 3-bromo-6-fluoro-1-(4-hydroxycyclohexyl)indole-5-carbonitrile;3-bromo-6-fluoro-1-(4-oxocyclohexyl)indole-5-carbonitrile.

Molecular Properties

Compound Name3-bromo-6-fluoro-1-(4-hydroxycyclohexyl)indole-5-carbonitrile;3-bromo-6-fluoro-1-(4-oxocyclohexyl)indole-5-carbonitrile
PubChem CID158013178
Molecular FormulaC30H26Br2F2N4O2
Molecular Weight672.37 g/mol
Exact Mass670.04
IUPAC Name3-bromo-6-fluoro-1-(4-hydroxycyclohexyl)indole-5-carbonitrile;3-bromo-6-fluoro-1-(4-oxocyclohexyl)indole-5-carbonitrile
SMILESN#Cc1cc2c(Br)cn(C3CCC(=O)CC3)c2cc1F.N#Cc1cc2c(Br)cn(C3CCC(O)CC3)c2cc1F
InChIInChI=1S/C15H14BrFN2O.C15H12BrFN2O/c2*16-13-8-19(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;5-6,8,10H,1-4H2
InChIKeyFFDKMGWFDMQIRZ-UHFFFAOYSA-N
XLogP7.99
TPSA94.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.37
LogP ≤ 57.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-Bromo-6-fluoro-1-(4-oxocyclohexyl)indole-5-carbonitrile
CID 137367773
3-Bromo-6-fluoro-1-(4-hydroxycyclohexyl)indole-5-carbonitrile
CID 137375980
1-(4-Hydroxycyclohexyl)-6-methyl-3-[2-methyl-3-(2-methylpropyl)phenyl]indole-5-carbonitrile;6-methyl-3-[2-methyl-3-(2-methylpropyl)phenyl]-1-(4-oxocyclohexyl)indole-5-carbonitrile
CID 157537785
3-(3-Amino-2-methylphenyl)-6-fluoro-1-(4-hydroxycyclohexyl)indole-5-carbonitrile;3-bromo-6-fluoro-1-(4-hydroxycyclohexyl)indole-5-carbonitrile
CID 157813806
3-Bromo-1-(1,4-dioxaspiro[4.5]decan-8-yl)-6-fluoro-5-isocyanoindole;4-(3-bromo-6-fluoro-5-isocyanoindol-1-yl)cyclohexan-1-one
CID 158819804
4-(3-Bromo-6-fluoro-5-isocyanoindol-1-yl)cyclohexan-1-ol;4-(3-bromo-6-fluoro-5-isocyanoindol-1-yl)cyclohexan-1-one
CID 159317107
4-(3-Bromo-5-isocyanoindol-1-yl)cyclohexan-1-ol;4-(3-bromo-5-isocyanoindol-1-yl)cyclohexan-1-one
CID 160173689
4-(3-Bromo-5-isocyano-6-methylindol-1-yl)cyclohexan-1-ol;4-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclohexan-1-one
CID 160725881
3-Bromo-1-(1,4-dioxaspiro[4.5]decan-8-yl)-6-fluoroindole-5-carbonitrile;3-bromo-6-fluoro-1-(4-oxocyclohexyl)indole-5-carbonitrile
CID 161946246

Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-fluoro-1-(4-hydroxycyclohexyl)indole-5-carbonitrile;3-bromo-6-fluoro-1-(4-oxocyclohexyl)indole-5-carbonitrile?
The IUPAC name of 3-bromo-6-fluoro-1-(4-hydroxycyclohexyl)indole-5-carbonitrile;3-bromo-6-fluoro-1-(4-oxocyclohexyl)indole-5-carbonitrile (CID 158013178) is 3-bromo-6-fluoro-1-(4-hydroxycyclohexyl)indole-5-carbonitrile;3-bromo-6-fluoro-1-(4-oxocyclohexyl)indole-5-carbonitrile.
What is the SMILES notation for 3-bromo-6-fluoro-1-(4-hydroxycyclohexyl)indole-5-carbonitrile;3-bromo-6-fluoro-1-(4-oxocyclohexyl)indole-5-carbonitrile?
The canonical SMILES for 3-bromo-6-fluoro-1-(4-hydroxycyclohexyl)indole-5-carbonitrile;3-bromo-6-fluoro-1-(4-oxocyclohexyl)indole-5-carbonitrile is N#Cc1cc2c(Br)cn(C3CCC(=O)CC3)c2cc1F.N#Cc1cc2c(Br)cn(C3CCC(O)CC3)c2cc1F.
What is the InChIKey of 3-bromo-6-fluoro-1-(4-hydroxycyclohexyl)indole-5-carbonitrile;3-bromo-6-fluoro-1-(4-oxocyclohexyl)indole-5-carbonitrile?
The InChIKey is FFDKMGWFDMQIRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrFN2O.C15H12BrFN2O/c2*16-13-8-19(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;5-6,8,10H,1-4H2.
What are the key properties of 3-bromo-6-fluoro-1-(4-hydroxycyclohexyl)indole-5-carbonitrile;3-bromo-6-fluoro-1-(4-oxocyclohexyl)indole-5-carbonitrile?
3-bromo-6-fluoro-1-(4-hydroxycyclohexyl)indole-5-carbonitrile;3-bromo-6-fluoro-1-(4-oxocyclohexyl)indole-5-carbonitrile has a molecular weight of 672.37 g/mol, XLogP of 7.99, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6-fluoro-1-(4-hydroxycyclohexyl)indole-5-carbonitrile;3-bromo-6-fluoro-1-(4-oxocyclohexyl)indole-5-carbonitrile is sourced from PubChem (CID 158013178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).