tert-butyl N-[2-[2-bromo-3-cyclohexyl-6-(methylperoxymethyl)indol-1-yl]ethyl]carbamate

C23H33BrN2O4 — CID 88586300

IUPACtert-butyl N-[2-[2-bromo-3-cyclohexyl-6-(methylperoxymethyl)indol-1-yl]ethyl]carbamate
SMILESCOOCc1ccc2c(C3CCCCC3)c(Br)n(CCNC(=O)OC(C)(C)C)c2c1
InChIInChI=1S/C23H33BrN2O4/c1-23(2,3)30-22(27)25-12-13-26-19-14-16(15-29-28-4)10-11-18(19)20(21(26)24)17-8-6-5-7-9-17/h10-11,14,17H,5-9,12-13,15H2,1-4H3,(H,25,27)
InChIKeyQNDNZJQRHGWUTG-UHFFFAOYSA-N
MW481.43 g/mol
LogP6.05
Rot. Bonds7

About tert-butyl N-[2-[2-bromo-3-cyclohexyl-6-(methylperoxymethyl)indol-1-yl]ethyl]carbamate

tert-butyl N-[2-[2-bromo-3-cyclohexyl-6-(methylperoxymethyl)indol-1-yl]ethyl]carbamate (PubChem CID 88586300) has the molecular formula C23H33BrN2O4 and a molecular weight of 481.43 g/mol. Its IUPAC name is tert-butyl N-[2-[2-bromo-3-cyclohexyl-6-(methylperoxymethyl)indol-1-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-bromo-3-cyclohexyl-6-(methylperoxymethyl)indol-1-yl]ethyl]carbamate
PubChem CID88586300
Molecular FormulaC23H33BrN2O4
Molecular Weight481.43 g/mol
Exact Mass480.16
IUPAC Nametert-butyl N-[2-[2-bromo-3-cyclohexyl-6-(methylperoxymethyl)indol-1-yl]ethyl]carbamate
SMILESCOOCc1ccc2c(C3CCCCC3)c(Br)n(CCNC(=O)OC(C)(C)C)c2c1
InChIInChI=1S/C23H33BrN2O4/c1-23(2,3)30-22(27)25-12-13-26-19-14-16(15-29-28-4)10-11-18(19)20(21(26)24)17-8-6-5-7-9-17/h10-11,14,17H,5-9,12-13,15H2,1-4H3,(H,25,27)
InChIKeyQNDNZJQRHGWUTG-UHFFFAOYSA-N
XLogP6.05
TPSA61.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.43
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

methyl 1-(2-aminoethyl)-2-bromo-3-cyclohexylindole-6-carboxylate
CID 23152393
methyl 2-bromo-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-cyclohexylindole-6-carboxylate
CID 68921984
2-(2-bromo-3-cyclohexyl-6-methylindol-1-yl)ethanamine;tert-butyl 4-(2-bromo-3-cyclohexyl-6-methylindol-1-yl)butanoate;bis(carbon dioxide)
CID 158999290
tert-butyl 2-[3-cyclohexyl-6-(methylperoxymethyl)-1H-indol-2-yl]pyrrole-1-carboxylate
CID 87160013
tert-butyl N-[2-[3-cyclohexyl-2-[2-(hydroxymethyl)phenyl]-6-methylindol-1-yl]ethyl]carbamate;bis(carbon dioxide);[2-[3-cyclohexyl-6-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]indol-2-yl]phenyl]methyl methanesulfonate
CID 157255238
9-O-tert-butyl 15-O-methyl 19-cyclohexyl-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-9,15-dicarboxylate;methyl 3-cyclohexyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-[2-(methylsulfonyloxymethyl)phenyl]indole-6-carboxylate
CID 159739041
tert-butyl N-[3-(2,7-dibromocarbazol-9-yl)propyl]carbamate
CID 90220378
tert-butyl N-[2-[(4-cycloheptylphenyl)methylsulfanyl]ethyl]carbamate
CID 130357583
tert-butyl N-[2-(2-ethynyl-7-methylcarbazol-9-yl)ethyl]carbamate
CID 155485948
methyl 2-(4-chlorophenyl)-3-cyclohexyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indole-6-carboxylate
CID 11248662
2-[2-[3-cyclohexyl-6-(methylperoxymethyl)-1H-indol-2-yl]phenyl]ethanol
CID 87159932
(2-bromo-6-cyano-3-cyclohexylindol-1-yl) 3,3-dimethylbutanoate
CID 90977095

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-bromo-3-cyclohexyl-6-(methylperoxymethyl)indol-1-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-bromo-3-cyclohexyl-6-(methylperoxymethyl)indol-1-yl]ethyl]carbamate (CID 88586300) is tert-butyl N-[2-[2-bromo-3-cyclohexyl-6-(methylperoxymethyl)indol-1-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-bromo-3-cyclohexyl-6-(methylperoxymethyl)indol-1-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-bromo-3-cyclohexyl-6-(methylperoxymethyl)indol-1-yl]ethyl]carbamate is COOCc1ccc2c(C3CCCCC3)c(Br)n(CCNC(=O)OC(C)(C)C)c2c1.
What is the InChIKey of tert-butyl N-[2-[2-bromo-3-cyclohexyl-6-(methylperoxymethyl)indol-1-yl]ethyl]carbamate?
The InChIKey is QNDNZJQRHGWUTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33BrN2O4/c1-23(2,3)30-22(27)25-12-13-26-19-14-16(15-29-28-4)10-11-18(19)20(21(26)24)17-8-6-5-7-9-17/h10-11,14,17H,5-9,12-13,15H2,1-4H3,(H,25,27).
What are the key properties of tert-butyl N-[2-[2-bromo-3-cyclohexyl-6-(methylperoxymethyl)indol-1-yl]ethyl]carbamate?
tert-butyl N-[2-[2-bromo-3-cyclohexyl-6-(methylperoxymethyl)indol-1-yl]ethyl]carbamate has a molecular weight of 481.43 g/mol, XLogP of 6.05, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-bromo-3-cyclohexyl-6-(methylperoxymethyl)indol-1-yl]ethyl]carbamate is sourced from PubChem (CID 88586300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).