9-bromo-6,7-dichloro-2-(2-methoxyethyl)-3,4-dihydropyrazino[1,2-a]indol-1-one

C14H13BrCl2N2O2 — CID 170426648

IUPAC9-bromo-6,7-dichloro-2-(2-methoxyethyl)-3,4-dihydropyrazino[1,2-a]indol-1-one
SMILESCOCCN1CCn2c(cc3c(Br)cc(Cl)c(Cl)c32)C1=O
InChIInChI=1S/C14H13BrCl2N2O2/c1-21-5-4-18-2-3-19-11(14(18)20)6-8-9(15)7-10(16)12(17)13(8)19/h6-7H,2-5H2,1H3
InChIKeyUAFDJJQCIKRIDO-UHFFFAOYSA-N
MW392.08 g/mol
LogP3.81
Rot. Bonds3

About 9-bromo-6,7-dichloro-2-(2-methoxyethyl)-3,4-dihydropyrazino[1,2-a]indol-1-one

9-bromo-6,7-dichloro-2-(2-methoxyethyl)-3,4-dihydropyrazino[1,2-a]indol-1-one (PubChem CID 170426648) has the molecular formula C14H13BrCl2N2O2 and a molecular weight of 392.08 g/mol. Its IUPAC name is 9-bromo-6,7-dichloro-2-(2-methoxyethyl)-3,4-dihydropyrazino[1,2-a]indol-1-one.

Molecular Properties

Compound Name9-bromo-6,7-dichloro-2-(2-methoxyethyl)-3,4-dihydropyrazino[1,2-a]indol-1-one
PubChem CID170426648
Molecular FormulaC14H13BrCl2N2O2
Molecular Weight392.08 g/mol
Exact Mass389.95
IUPAC Name9-bromo-6,7-dichloro-2-(2-methoxyethyl)-3,4-dihydropyrazino[1,2-a]indol-1-one
SMILESCOCCN1CCn2c(cc3c(Br)cc(Cl)c(Cl)c32)C1=O
InChIInChI=1S/C14H13BrCl2N2O2/c1-21-5-4-18-2-3-19-11(14(18)20)6-8-9(15)7-10(16)12(17)13(8)19/h6-7H,2-5H2,1H3
InChIKeyUAFDJJQCIKRIDO-UHFFFAOYSA-N
XLogP3.81
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.08
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-bromo-6,7-dichloro-2-(2-methoxyethyl)-3,4-dihydropyrazino[1,2-a]indol-1-one?
The IUPAC name of 9-bromo-6,7-dichloro-2-(2-methoxyethyl)-3,4-dihydropyrazino[1,2-a]indol-1-one (CID 170426648) is 9-bromo-6,7-dichloro-2-(2-methoxyethyl)-3,4-dihydropyrazino[1,2-a]indol-1-one.
What is the SMILES notation for 9-bromo-6,7-dichloro-2-(2-methoxyethyl)-3,4-dihydropyrazino[1,2-a]indol-1-one?
The canonical SMILES for 9-bromo-6,7-dichloro-2-(2-methoxyethyl)-3,4-dihydropyrazino[1,2-a]indol-1-one is COCCN1CCn2c(cc3c(Br)cc(Cl)c(Cl)c32)C1=O.
What is the InChIKey of 9-bromo-6,7-dichloro-2-(2-methoxyethyl)-3,4-dihydropyrazino[1,2-a]indol-1-one?
The InChIKey is UAFDJJQCIKRIDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrCl2N2O2/c1-21-5-4-18-2-3-19-11(14(18)20)6-8-9(15)7-10(16)12(17)13(8)19/h6-7H,2-5H2,1H3.
What are the key properties of 9-bromo-6,7-dichloro-2-(2-methoxyethyl)-3,4-dihydropyrazino[1,2-a]indol-1-one?
9-bromo-6,7-dichloro-2-(2-methoxyethyl)-3,4-dihydropyrazino[1,2-a]indol-1-one has a molecular weight of 392.08 g/mol, XLogP of 3.81, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-6,7-dichloro-2-(2-methoxyethyl)-3,4-dihydropyrazino[1,2-a]indol-1-one is sourced from PubChem (CID 170426648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).