methyl 2-bromo-1-(2-cyanoethyl)-3-cyclohexylindole-6-carboxylate

C19H21BrN2O2 — CID 58765170

IUPACmethyl 2-bromo-1-(2-cyanoethyl)-3-cyclohexylindole-6-carboxylate
SMILESCOC(=O)c1ccc2c(C3CCCCC3)c(Br)n(CCC#N)c2c1
InChIInChI=1S/C19H21BrN2O2/c1-24-19(23)14-8-9-15-16(12-14)22(11-5-10-21)18(20)17(15)13-6-3-2-4-7-13/h8-9,12-13H,2-7,11H2,1H3
InChIKeyLSYAERUSABIPHC-UHFFFAOYSA-N
MW389.29 g/mol
LogP5.15
Rot. Bonds4

About methyl 2-bromo-1-(2-cyanoethyl)-3-cyclohexylindole-6-carboxylate

methyl 2-bromo-1-(2-cyanoethyl)-3-cyclohexylindole-6-carboxylate (PubChem CID 58765170) has the molecular formula C19H21BrN2O2 and a molecular weight of 389.29 g/mol. Its IUPAC name is methyl 2-bromo-1-(2-cyanoethyl)-3-cyclohexylindole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-bromo-1-(2-cyanoethyl)-3-cyclohexylindole-6-carboxylate
PubChem CID58765170
Molecular FormulaC19H21BrN2O2
Molecular Weight389.29 g/mol
Exact Mass388.08
IUPAC Namemethyl 2-bromo-1-(2-cyanoethyl)-3-cyclohexylindole-6-carboxylate
SMILESCOC(=O)c1ccc2c(C3CCCCC3)c(Br)n(CCC#N)c2c1
InChIInChI=1S/C19H21BrN2O2/c1-24-19(23)14-8-9-15-16(12-14)22(11-5-10-21)18(20)17(15)13-6-3-2-4-7-13/h8-9,12-13H,2-7,11H2,1H3
InChIKeyLSYAERUSABIPHC-UHFFFAOYSA-N
XLogP5.15
TPSA55.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.29
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-(2-aminoethyl)-2-bromo-3-cyclohexylindole-6-carboxylate
CID 23152393
methyl 2-bromo-3-cyclohexyl-1-[2-(1,3-dioxoisoindol-2-yl)ethyl]indole-6-carboxylate
CID 23152709
methyl 2-bromo-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-cyclohexylindole-6-carboxylate
CID 68921984
3-cyclopentyl-1-methyl-2-propylindole-6-carboxylic acid;methyl 2-bromo-3-cyclopentyl-1-methylindole-6-carboxylate;methyl 3-cyclopentyl-1-methyl-2-propylindole-6-carboxylate
CID 158309522
2-bromoprop-1-ene;methyl 3-cyclopentyl-1,2-dimethylindole-6-carboxylate
CID 123693531
methyl 3-cyclohexyl-1-ethyl-2-(furan-3-yl)indole-6-carboxylate
CID 58866261
[3-cyclohexyl-6-methoxycarbonyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-2-yl]boronic acid
CID 59664971
methyl 3-cyclohexyl-2-(2,3-dihydrofuran-3-yl)-1-(2-methoxy-2-oxoethyl)indole-6-carboxylate
CID 70839027
methyl 2-bromo-1-cyclohexyl-3-methylindole-5-carboxylate
CID 58907401
methyl 11-cyclohexyl-6-hydroxy-6H-isoindolo[2,1-a]indole-3-carboxylate
CID 11552259
methyl 2-(2-bromoacetyl)-3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylate
CID 21105283
tert-butyl N-[2-[2-bromo-3-cyclohexyl-6-(methylperoxymethyl)indol-1-yl]ethyl]carbamate
CID 88586300

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-1-(2-cyanoethyl)-3-cyclohexylindole-6-carboxylate?
The IUPAC name of methyl 2-bromo-1-(2-cyanoethyl)-3-cyclohexylindole-6-carboxylate (CID 58765170) is methyl 2-bromo-1-(2-cyanoethyl)-3-cyclohexylindole-6-carboxylate.
What is the SMILES notation for methyl 2-bromo-1-(2-cyanoethyl)-3-cyclohexylindole-6-carboxylate?
The canonical SMILES for methyl 2-bromo-1-(2-cyanoethyl)-3-cyclohexylindole-6-carboxylate is COC(=O)c1ccc2c(C3CCCCC3)c(Br)n(CCC#N)c2c1.
What is the InChIKey of methyl 2-bromo-1-(2-cyanoethyl)-3-cyclohexylindole-6-carboxylate?
The InChIKey is LSYAERUSABIPHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN2O2/c1-24-19(23)14-8-9-15-16(12-14)22(11-5-10-21)18(20)17(15)13-6-3-2-4-7-13/h8-9,12-13H,2-7,11H2,1H3.
What are the key properties of methyl 2-bromo-1-(2-cyanoethyl)-3-cyclohexylindole-6-carboxylate?
methyl 2-bromo-1-(2-cyanoethyl)-3-cyclohexylindole-6-carboxylate has a molecular weight of 389.29 g/mol, XLogP of 5.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-1-(2-cyanoethyl)-3-cyclohexylindole-6-carboxylate is sourced from PubChem (CID 58765170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).