tert-butyl 6,7-dichloro-9-(cyanomethoxy)-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate

C18H19Cl2N3O3 — CID 170426515

IUPACtert-butyl 6,7-dichloro-9-(cyanomethoxy)-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCn2c(cc3c(OCC#N)cc(Cl)c(Cl)c32)C1
InChIInChI=1S/C18H19Cl2N3O3/c1-18(2,3)26-17(24)22-5-6-23-11(10-22)8-12-14(25-7-4-21)9-13(19)15(20)16(12)23/h8-9H,5-7,10H2,1-3H3
InChIKeyAORXZNAUUGJGEP-UHFFFAOYSA-N
MW396.27 g/mol
LogP4.60
Rot. Bonds2

About tert-butyl 6,7-dichloro-9-(cyanomethoxy)-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate

tert-butyl 6,7-dichloro-9-(cyanomethoxy)-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate (PubChem CID 170426515) has the molecular formula C18H19Cl2N3O3 and a molecular weight of 396.27 g/mol. Its IUPAC name is tert-butyl 6,7-dichloro-9-(cyanomethoxy)-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6,7-dichloro-9-(cyanomethoxy)-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate
PubChem CID170426515
Molecular FormulaC18H19Cl2N3O3
Molecular Weight396.27 g/mol
Exact Mass395.08
IUPAC Nametert-butyl 6,7-dichloro-9-(cyanomethoxy)-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCn2c(cc3c(OCC#N)cc(Cl)c(Cl)c32)C1
InChIInChI=1S/C18H19Cl2N3O3/c1-18(2,3)26-17(24)22-5-6-23-11(10-22)8-12-14(25-7-4-21)9-13(19)15(20)16(12)23/h8-9H,5-7,10H2,1-3H3
InChIKeyAORXZNAUUGJGEP-UHFFFAOYSA-N
XLogP4.60
TPSA67.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.27
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 6,7-dichloro-9-(cyanomethoxy)-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate with MolForge

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Related Compounds

2-[(6,7-dichloro-2-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-9-yl)oxy]acetonitrile
CID 170426503
tert-butyl N-(2-acetyl-6,7-dichloro-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl)carbamate
CID 170427354
tert-butyl 3-bromo-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate
CID 70700366
tert-butyl 3-[2-(3-cyanophenyl)ethynyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate
CID 150605771
tert-butyl 2-iodo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 121229919
tert-butyl 2-(chloromethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 130114897
lithium 7-[(2-methylpropan-2-yl)oxycarbonyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-3-carboxylate
CID 170974997
tert-butyl 4-[2-(4-chloro-5-ethyl-2-methoxyanilino)acetyl]piperazine-1-carboxylate
CID 123875989
tert-butyl 6,7-dichloro-9-hydroxy-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate
CID 176755327
tert-butyl 6,7-dihydro-4H-triazolo[1,5-a]pyrazine-5-carboxylate
CID 56972866
tert-butyl 6-chloro-3,4-dihydro-1H-2,7-naphthyridine-2-carboxylate
CID 83844719
tert-butyl 3-(hydroxymethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carboxylate
CID 71305919

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6,7-dichloro-9-(cyanomethoxy)-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate?
The IUPAC name of tert-butyl 6,7-dichloro-9-(cyanomethoxy)-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate (CID 170426515) is tert-butyl 6,7-dichloro-9-(cyanomethoxy)-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate.
What is the SMILES notation for tert-butyl 6,7-dichloro-9-(cyanomethoxy)-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate?
The canonical SMILES for tert-butyl 6,7-dichloro-9-(cyanomethoxy)-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate is CC(C)(C)OC(=O)N1CCn2c(cc3c(OCC#N)cc(Cl)c(Cl)c32)C1.
What is the InChIKey of tert-butyl 6,7-dichloro-9-(cyanomethoxy)-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate?
The InChIKey is AORXZNAUUGJGEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2N3O3/c1-18(2,3)26-17(24)22-5-6-23-11(10-22)8-12-14(25-7-4-21)9-13(19)15(20)16(12)23/h8-9H,5-7,10H2,1-3H3.
What are the key properties of tert-butyl 6,7-dichloro-9-(cyanomethoxy)-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate?
tert-butyl 6,7-dichloro-9-(cyanomethoxy)-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate has a molecular weight of 396.27 g/mol, XLogP of 4.60, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6,7-dichloro-9-(cyanomethoxy)-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate is sourced from PubChem (CID 170426515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).