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

C16H18Cl2N2O2 — CID 170427412

IUPACtert-butyl 6,7-dichloro-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCn2c(cc3ccc(Cl)c(Cl)c32)C1
InChIInChI=1S/C16H18Cl2N2O2/c1-16(2,3)22-15(21)19-6-7-20-11(9-19)8-10-4-5-12(17)13(18)14(10)20/h4-5,8H,6-7,9H2,1-3H3
InChIKeyQPRFWLZLYWDONX-UHFFFAOYSA-N
MW341.24 g/mol
LogP4.70
Rot. Bonds

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

tert-butyl 6,7-dichloro-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate (PubChem CID 170427412) has the molecular formula C16H18Cl2N2O2 and a molecular weight of 341.24 g/mol. Its IUPAC name is tert-butyl 6,7-dichloro-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6,7-dichloro-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate
PubChem CID170427412
Molecular FormulaC16H18Cl2N2O2
Molecular Weight341.24 g/mol
Exact Mass340.07
IUPAC Nametert-butyl 6,7-dichloro-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCn2c(cc3ccc(Cl)c(Cl)c32)C1
InChIInChI=1S/C16H18Cl2N2O2/c1-16(2,3)22-15(21)19-6-7-20-11(9-19)8-10-4-5-12(17)13(18)14(10)20/h4-5,8H,6-7,9H2,1-3H3
InChIKeyQPRFWLZLYWDONX-UHFFFAOYSA-N
XLogP4.70
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.24
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-Butyl 6-chloro-1H-indole-1-carboxylate
CID 25307160
tert-Butyl 2-(4-chlorophenyl)-1H-indole-1-carboxylate
CID 85740985
Tert-butyl 3-[7-chloro-4-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidine-1-carboxylate
CID 67535306
tert-butyl 3-(7-chloro-4-fluoro-1H-indol-2-yl)piperidine-1-carboxylate
CID 67536936
6-Chloro-8-fluoro-5,9-dimethyl-1,3,4,5-tetrahydro-pyrido[4,3-b]indole-2-carboxylic acid tert-butyl ester
CID 69192306
tert-butyl N-[[1-[(3,4-dichlorophenyl)methyl]-2,3-dimethylpyrrolo[2,3-c]pyridin-7-yl]methyl]-N-(4-fluorophenyl)carbamate
CID 69573925
tert-butyl (3R,4S)-4-(3,6-dichlorocarbazol-9-yl)-3-fluoropiperidine-1-carboxylate
CID 90279957
Tert-butyl 4-(3,6-dichlorocarbazol-9-yl)-3-fluoropiperidine-1-carboxylate
CID 90281136
tert-butyl N-[1-[3-chloro-1-(3-fluoro-6-methylcyclohexa-2,4-dien-1-yl)indol-2-yl]ethyl]carbamate
CID 123997848
Tert-butyl 3-(3-chloro-6-fluorocarbazol-9-yl)piperidine-1-carboxylate
CID 137447150
tert-butyl (3R)-3-(3-chloro-6-fluorocarbazol-9-yl)piperidine-1-carboxylate
CID 137447164
Tert-butyl 4-[1-[(3-chlorophenyl)methyl]-2-(trifluoromethyl)indol-4-yl]piperazine-1-carboxylate
CID 139439687

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6,7-dichloro-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate?
The IUPAC name of tert-butyl 6,7-dichloro-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate (CID 170427412) is tert-butyl 6,7-dichloro-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate.
What is the SMILES notation for tert-butyl 6,7-dichloro-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate?
The canonical SMILES for tert-butyl 6,7-dichloro-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate is CC(C)(C)OC(=O)N1CCn2c(cc3ccc(Cl)c(Cl)c32)C1.
What is the InChIKey of tert-butyl 6,7-dichloro-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate?
The InChIKey is QPRFWLZLYWDONX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18Cl2N2O2/c1-16(2,3)22-15(21)19-6-7-20-11(9-19)8-10-4-5-12(17)13(18)14(10)20/h4-5,8H,6-7,9H2,1-3H3.
What are the key properties of tert-butyl 6,7-dichloro-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate?
tert-butyl 6,7-dichloro-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate has a molecular weight of 341.24 g/mol, XLogP of 4.70, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6,7-dichloro-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate is sourced from PubChem (CID 170427412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).