tert-butyl N-(10-bromo-6,7-dichloro-2-ethyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-9-yl)carbamate

C18H20BrCl2N3O3 — CID 170427674

IUPACtert-butyl N-(10-bromo-6,7-dichloro-2-ethyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-9-yl)carbamate
SMILESCCN1CCn2c(c(Br)c3c(NC(=O)OC(C)(C)C)cc(Cl)c(Cl)c32)C1=O
InChIInChI=1S/C18H20BrCl2N3O3/c1-5-23-6-7-24-14-11(12(19)15(24)16(23)25)10(8-9(20)13(14)21)22-17(26)27-18(2,3)4/h8H,5-7H2,1-4H3,(H,22,26)
InChIKeyJLWSIGZUJLBNOY-UHFFFAOYSA-N
MW477.19 g/mol
LogP5.53
Rot. Bonds2

About tert-butyl N-(10-bromo-6,7-dichloro-2-ethyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-9-yl)carbamate

tert-butyl N-(10-bromo-6,7-dichloro-2-ethyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-9-yl)carbamate (PubChem CID 170427674) has the molecular formula C18H20BrCl2N3O3 and a molecular weight of 477.19 g/mol. Its IUPAC name is tert-butyl N-(10-bromo-6,7-dichloro-2-ethyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-9-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(10-bromo-6,7-dichloro-2-ethyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-9-yl)carbamate
PubChem CID170427674
Molecular FormulaC18H20BrCl2N3O3
Molecular Weight477.19 g/mol
Exact Mass475.01
IUPAC Nametert-butyl N-(10-bromo-6,7-dichloro-2-ethyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-9-yl)carbamate
SMILESCCN1CCn2c(c(Br)c3c(NC(=O)OC(C)(C)C)cc(Cl)c(Cl)c32)C1=O
InChIInChI=1S/C18H20BrCl2N3O3/c1-5-23-6-7-24-14-11(12(19)15(24)16(23)25)10(8-9(20)13(14)21)22-17(26)27-18(2,3)4/h8H,5-7H2,1-4H3,(H,22,26)
InChIKeyJLWSIGZUJLBNOY-UHFFFAOYSA-N
XLogP5.53
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.19
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-(2-acetyl-6,7-dichloro-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl)carbamate
CID 170427354
tert-butyl N-[[3-bromo-6,7-dichloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-indol-2-yl]methyl]carbamate
CID 170427888
tert-butyl N-(2-bromo-5-chloro-4-fluorophenyl)carbamate
CID 69110389
tert-butyl N-(2,5-dichlorophenyl)carbamate
CID 4935502
tert-butyl N-(5-bromo-2-methoxyphenyl)carbamate;propane
CID 144536105
tert-butyl N-(2-chloro-4-hydroxyphenyl)carbamate
CID 54121498
tert-butyl N-(5-chloro-2,4-difluorophenyl)carbamate
CID 131118705
tert-butyl N-[2-chloro-4-(chloromethyl)phenyl]carbamate
CID 117236536
tert-butyl N-(5-chloro-4-methoxy-2-methylphenyl)carbamate
CID 69097022
tert-butyl N-(2-bromo-5-chlorothiophen-3-yl)carbamate
CID 155388751
tert-butyl N-(3-chloro-1-ethylindol-4-yl)carbamate
CID 138549954
4-[4-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperazine-1-carboxylic acid
CID 174687269

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(10-bromo-6,7-dichloro-2-ethyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-9-yl)carbamate?
The IUPAC name of tert-butyl N-(10-bromo-6,7-dichloro-2-ethyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-9-yl)carbamate (CID 170427674) is tert-butyl N-(10-bromo-6,7-dichloro-2-ethyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-9-yl)carbamate.
What is the SMILES notation for tert-butyl N-(10-bromo-6,7-dichloro-2-ethyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-9-yl)carbamate?
The canonical SMILES for tert-butyl N-(10-bromo-6,7-dichloro-2-ethyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-9-yl)carbamate is CCN1CCn2c(c(Br)c3c(NC(=O)OC(C)(C)C)cc(Cl)c(Cl)c32)C1=O.
What is the InChIKey of tert-butyl N-(10-bromo-6,7-dichloro-2-ethyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-9-yl)carbamate?
The InChIKey is JLWSIGZUJLBNOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrCl2N3O3/c1-5-23-6-7-24-14-11(12(19)15(24)16(23)25)10(8-9(20)13(14)21)22-17(26)27-18(2,3)4/h8H,5-7H2,1-4H3,(H,22,26).
What are the key properties of tert-butyl N-(10-bromo-6,7-dichloro-2-ethyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-9-yl)carbamate?
tert-butyl N-(10-bromo-6,7-dichloro-2-ethyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-9-yl)carbamate has a molecular weight of 477.19 g/mol, XLogP of 5.53, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(10-bromo-6,7-dichloro-2-ethyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-9-yl)carbamate is sourced from PubChem (CID 170427674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).