ethyl 5-[(6-bromo-2-pyridinyl)oxymethyl]-1,3-dihydroisoindole-2-carboxylate

C17H17BrN2O3 — CID 166087816

IUPACethyl 5-[(6-bromo-2-pyridinyl)oxymethyl]-1,3-dihydroisoindole-2-carboxylate
SMILESCCOC(=O)N1Cc2ccc(COc3cccc(Br)n3)cc2C1
InChIInChI=1S/C17H17BrN2O3/c1-2-22-17(21)20-9-13-7-6-12(8-14(13)10-20)11-23-16-5-3-4-15(18)19-16/h3-8H,2,9-11H2,1H3
InChIKeyLHLKXWMVJJPBBF-UHFFFAOYSA-N
MW377.24 g/mol
LogP3.90
Rot. Bonds4

About ethyl 5-[(6-bromo-2-pyridinyl)oxymethyl]-1,3-dihydroisoindole-2-carboxylate

ethyl 5-[(6-bromo-2-pyridinyl)oxymethyl]-1,3-dihydroisoindole-2-carboxylate (PubChem CID 166087816) has the molecular formula C17H17BrN2O3 and a molecular weight of 377.24 g/mol. Its IUPAC name is ethyl 5-[(6-bromo-2-pyridinyl)oxymethyl]-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(6-bromo-2-pyridinyl)oxymethyl]-1,3-dihydroisoindole-2-carboxylate
PubChem CID166087816
Molecular FormulaC17H17BrN2O3
Molecular Weight377.24 g/mol
Exact Mass376.04
IUPAC Nameethyl 5-[(6-bromo-2-pyridinyl)oxymethyl]-1,3-dihydroisoindole-2-carboxylate
SMILESCCOC(=O)N1Cc2ccc(COc3cccc(Br)n3)cc2C1
InChIInChI=1S/C17H17BrN2O3/c1-2-22-17(21)20-9-13-7-6-12(8-14(13)10-20)11-23-16-5-3-4-15(18)19-16/h3-8H,2,9-11H2,1H3
InChIKeyLHLKXWMVJJPBBF-UHFFFAOYSA-N
XLogP3.90
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.24
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze ethyl 5-[(6-bromo-2-pyridinyl)oxymethyl]-1,3-dihydroisoindole-2-carboxylate with MolForge

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Related Compounds

[5-[(6-bromo-2-pyridinyl)oxymethyl]-1,3-dihydroisoindol-2-yl]-cyclopropylmethanone
CID 166089161
2-bromo-6-[(4-bromophenyl)methoxy]pyridine
CID 82824913
tert-butyl 5-(phenylmethoxymethyl)-1,3-dihydroisoindole-2-carboxylate
CID 24766823
ethyl 4-(6-bromopyridine-2-carbonyl)piperazine-1-carboxylate
CID 103874999
5-[(6-bromo-2-pyridinyl)oxymethyl]-1-methylpyridin-2-one
CID 171628394
tert-butyl 5-(sulfanylmethyl)-1,3-dihydroisoindole-2-carboxylate
CID 129155247
ethyl 6-bromopyridine-2-carboxylate
CID 2758810
N-[[4-[(6-bromo-2-pyridinyl)oxymethyl]-3-fluorophenyl]methyl]acetamide
CID 166089636
ethyl 7-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 168897909
methyl 2-[2-[(6-bromo-2-pyridinyl)oxymethyl]phenyl]acetate
CID 19366333
ethyl 7-(2-oxopropyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 58494890
5-ethyl-1,3-dihydroisoindole-2-carboxylic acid
CID 143402726

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(6-bromo-2-pyridinyl)oxymethyl]-1,3-dihydroisoindole-2-carboxylate?
The IUPAC name of ethyl 5-[(6-bromo-2-pyridinyl)oxymethyl]-1,3-dihydroisoindole-2-carboxylate (CID 166087816) is ethyl 5-[(6-bromo-2-pyridinyl)oxymethyl]-1,3-dihydroisoindole-2-carboxylate.
What is the SMILES notation for ethyl 5-[(6-bromo-2-pyridinyl)oxymethyl]-1,3-dihydroisoindole-2-carboxylate?
The canonical SMILES for ethyl 5-[(6-bromo-2-pyridinyl)oxymethyl]-1,3-dihydroisoindole-2-carboxylate is CCOC(=O)N1Cc2ccc(COc3cccc(Br)n3)cc2C1.
What is the InChIKey of ethyl 5-[(6-bromo-2-pyridinyl)oxymethyl]-1,3-dihydroisoindole-2-carboxylate?
The InChIKey is LHLKXWMVJJPBBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O3/c1-2-22-17(21)20-9-13-7-6-12(8-14(13)10-20)11-23-16-5-3-4-15(18)19-16/h3-8H,2,9-11H2,1H3.
What are the key properties of ethyl 5-[(6-bromo-2-pyridinyl)oxymethyl]-1,3-dihydroisoindole-2-carboxylate?
ethyl 5-[(6-bromo-2-pyridinyl)oxymethyl]-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 377.24 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(6-bromo-2-pyridinyl)oxymethyl]-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 166087816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).