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

C16H17BrCl2N2O2 — CID 170426981

IUPACtert-butyl 9-bromo-6,7-dichloro-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCn2c(cc3c(Br)cc(Cl)c(Cl)c32)C1
InChIInChI=1S/C16H17BrCl2N2O2/c1-16(2,3)23-15(22)20-4-5-21-9(8-20)6-10-11(17)7-12(18)13(19)14(10)21/h6-7H,4-5,8H2,1-3H3
InChIKeyDGGMAYGXTIEIEQ-UHFFFAOYSA-N
MW420.13 g/mol
LogP5.46
Rot. Bonds

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

tert-butyl 9-bromo-6,7-dichloro-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate (PubChem CID 170426981) has the molecular formula C16H17BrCl2N2O2 and a molecular weight of 420.13 g/mol. Its IUPAC name is tert-butyl 9-bromo-6,7-dichloro-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 9-bromo-6,7-dichloro-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate
PubChem CID170426981
Molecular FormulaC16H17BrCl2N2O2
Molecular Weight420.13 g/mol
Exact Mass417.99
IUPAC Nametert-butyl 9-bromo-6,7-dichloro-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCn2c(cc3c(Br)cc(Cl)c(Cl)c32)C1
InChIInChI=1S/C16H17BrCl2N2O2/c1-16(2,3)23-15(22)20-4-5-21-9(8-20)6-10-11(17)7-12(18)13(19)14(10)21/h6-7H,4-5,8H2,1-3H3
InChIKeyDGGMAYGXTIEIEQ-UHFFFAOYSA-N
XLogP5.46
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.13
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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

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Related Compounds

tert-butyl 9-bromo-7-chloro-5-(difluoromethyl)-6-fluoro-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate
CID 151124331
6,7-Dichloro-5-methyl-1,3,4,5-tetrahydro-pyrido[4,3-b]indole-2-carboxylic acid tert-butyl ester
CID 69192137
tert-Butyl 3-bromo-5,6-dichloro-1H-indole-1-carboxylate
CID 119081610
Tert-butyl 4-bromo-7-chloroindole-1-carboxylate
CID 153383612
2-amino-1-(9-bromo-6,7-dichloro-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)ethanone
CID 169147827
Tert-butyl 3-bromo-6,7-dichloroindole-1-carboxylate
CID 169496927
tert-butyl N-[2-(4-bromo-6,7-dichloroindol-1-yl)ethyl]carbamate
CID 170426500
9-Bromo-6,7-dichloro-2-methyl-3,4-dihydropyrazino[1,2-a]indol-1-one
CID 170426738
9-Bromo-6,7-dichloro-2-ethyl-3,4-dihydropyrazino[1,2-a]indol-1-one
CID 170426771
9-Bromo-6,7-dichloro-1,2,3,4-tetrahydropyrazino[1,2-a]indole;hydrochloride
CID 170426777
9-Bromo-6,7-dichloro-1,2,3,4-tetrahydropyrazino[1,2-a]indole
CID 170426778
2-(4-Bromo-6,7-dichloroindol-1-yl)ethylcarbamic acid
CID 170426830

Frequently Asked Questions

What is the IUPAC name of tert-butyl 9-bromo-6,7-dichloro-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate?
The IUPAC name of tert-butyl 9-bromo-6,7-dichloro-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate (CID 170426981) is tert-butyl 9-bromo-6,7-dichloro-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate.
What is the SMILES notation for tert-butyl 9-bromo-6,7-dichloro-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate?
The canonical SMILES for tert-butyl 9-bromo-6,7-dichloro-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate is CC(C)(C)OC(=O)N1CCn2c(cc3c(Br)cc(Cl)c(Cl)c32)C1.
What is the InChIKey of tert-butyl 9-bromo-6,7-dichloro-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate?
The InChIKey is DGGMAYGXTIEIEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrCl2N2O2/c1-16(2,3)23-15(22)20-4-5-21-9(8-20)6-10-11(17)7-12(18)13(19)14(10)21/h6-7H,4-5,8H2,1-3H3.
What are the key properties of tert-butyl 9-bromo-6,7-dichloro-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate?
tert-butyl 9-bromo-6,7-dichloro-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate has a molecular weight of 420.13 g/mol, XLogP of 5.46, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 9-bromo-6,7-dichloro-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate is sourced from PubChem (CID 170426981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).