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Tert-butyl N-(2-acetyl-6,7-dichloro-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl)carbamate

C18H21Cl2N3O3 — CID 170427354

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACtert-butyl N-(2-acetyl-6,7-dichloro-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl)carbamate
SMILESCC(=O)N1CCn2c(cc3c(NC(=O)OC(C)(C)C)cc(Cl)c(Cl)c32)C1
InChIInChI=1S/C18H21Cl2N3O3/c1-10(24)22-5-6-23-11(9-22)7-12-14(8-13(19)15(20)16(12)23)21-17(25)26-18(2,3)4/h7-8H,5-6,9H2,1-4H3,(H,21,25)
InChIKeyRCAOIGTUXOKALW-UHFFFAOYSA-N
MW398.29 g/mol
LogP4.66
Rot. Bonds1

About Tert-butyl N-(2-acetyl-6,7-dichloro-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl)carbamate

Tert-butyl N-(2-acetyl-6,7-dichloro-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl)carbamate (PubChem CID 170427354) has the molecular formula C18H21Cl2N3O3 and a molecular weight of 398.29 g/mol. Its IUPAC name is tert-butyl N-(2-acetyl-6,7-dichloro-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl)carbamate.

Molecular Properties

Compound NameTert-butyl N-(2-acetyl-6,7-dichloro-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl)carbamate
PubChem CID170427354
Molecular FormulaC18H21Cl2N3O3
Molecular Weight398.29 g/mol
Exact Mass397.10
IUPAC Nametert-butyl N-(2-acetyl-6,7-dichloro-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl)carbamate
SMILESCC(=O)N1CCn2c(cc3c(NC(=O)OC(C)(C)C)cc(Cl)c(Cl)c32)C1
InChIInChI=1S/C18H21Cl2N3O3/c1-10(24)22-5-6-23-11(9-22)7-12-14(8-13(19)15(20)16(12)23)21-17(25)26-18(2,3)4/h7-8H,5-6,9H2,1-4H3,(H,21,25)
InChIKeyRCAOIGTUXOKALW-UHFFFAOYSA-N
XLogP4.66
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.29
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of Tert-butyl N-(2-acetyl-6,7-dichloro-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl)carbamate?
The IUPAC name of Tert-butyl N-(2-acetyl-6,7-dichloro-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl)carbamate (CID 170427354) is tert-butyl N-(2-acetyl-6,7-dichloro-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl)carbamate.
What is the SMILES notation for Tert-butyl N-(2-acetyl-6,7-dichloro-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl)carbamate?
The canonical SMILES for Tert-butyl N-(2-acetyl-6,7-dichloro-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl)carbamate is CC(=O)N1CCn2c(cc3c(NC(=O)OC(C)(C)C)cc(Cl)c(Cl)c32)C1.
What is the InChIKey of Tert-butyl N-(2-acetyl-6,7-dichloro-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl)carbamate?
The InChIKey is RCAOIGTUXOKALW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21Cl2N3O3/c1-10(24)22-5-6-23-11(9-22)7-12-14(8-13(19)15(20)16(12)23)21-17(25)26-18(2,3)4/h7-8H,5-6,9H2,1-4H3,(H,21,25).
What are the key properties of Tert-butyl N-(2-acetyl-6,7-dichloro-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl)carbamate?
Tert-butyl N-(2-acetyl-6,7-dichloro-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl)carbamate has a molecular weight of 398.29 g/mol, XLogP of 4.66, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for Tert-butyl N-(2-acetyl-6,7-dichloro-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl)carbamate is sourced from PubChem (CID 170427354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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