[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 4-bromo-1H-pyrrole-2-carboxylate

C17H17BrN2O3 — CID 18158044

IUPAC[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 4-bromo-1H-pyrrole-2-carboxylate
SMILESCC(OC(=O)c1cc(Br)c[nH]1)C(=O)N1CCCc2ccccc21
InChIInChI=1S/C17H17BrN2O3/c1-11(23-17(22)14-9-13(18)10-19-14)16(21)20-8-4-6-12-5-2-3-7-15(12)20/h2-3,5,7,9-11,19H,4,6,8H2,1H3
InChIKeyONIRHOKMDDOODK-UHFFFAOYSA-N
MW377.24 g/mol
LogP3.30
Rot. Bonds3

About [1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 4-bromo-1H-pyrrole-2-carboxylate

[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 4-bromo-1H-pyrrole-2-carboxylate (PubChem CID 18158044) has the molecular formula C17H17BrN2O3 and a molecular weight of 377.24 g/mol. Its IUPAC name is [1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 4-bromo-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 4-bromo-1H-pyrrole-2-carboxylate
PubChem CID18158044
Molecular FormulaC17H17BrN2O3
Molecular Weight377.24 g/mol
Exact Mass376.04
IUPAC Name[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 4-bromo-1H-pyrrole-2-carboxylate
SMILESCC(OC(=O)c1cc(Br)c[nH]1)C(=O)N1CCCc2ccccc21
InChIInChI=1S/C17H17BrN2O3/c1-11(23-17(22)14-9-13(18)10-19-14)16(21)20-8-4-6-12-5-2-3-7-15(12)20/h2-3,5,7,9-11,19H,4,6,8H2,1H3
InChIKeyONIRHOKMDDOODK-UHFFFAOYSA-N
XLogP3.30
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.24
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 4-bromo-1H-pyrrole-2-carboxylate with MolForge

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Related Compounds

[(2R)-1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 3-(4-methylphenyl)-1H-pyrazole-5-carboxylate
CID 42414409
[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 4-bromo-1H-pyrrole-2-carboxylate
CID 94172003
[(2R)-1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 4-hydroxybenzoate
CID 29246718
(2R)-2-(4-bromophenoxy)-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one
CID 7376112
(2S)-2-(4-bromophenoxy)-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one
CID 7376111
[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 23972121
[(2R)-1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 2,3-dichlorobenzoate
CID 29246800
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 5-bromo-2-chlorobenzoate
CID 2661609
[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 2-amino-3-methylbenzoate
CID 18157970
[(2R)-1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 6-methyl-4-oxochromene-2-carboxylate
CID 30471955
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] benzoate
CID 2661512
1-(3,4-dihydro-2H-quinolin-1-yl)-2-phenoxypropan-1-one
CID 2904377

Frequently Asked Questions

What is the IUPAC name of [1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 4-bromo-1H-pyrrole-2-carboxylate?
The IUPAC name of [1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 4-bromo-1H-pyrrole-2-carboxylate (CID 18158044) is [1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 4-bromo-1H-pyrrole-2-carboxylate.
What is the SMILES notation for [1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 4-bromo-1H-pyrrole-2-carboxylate?
The canonical SMILES for [1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 4-bromo-1H-pyrrole-2-carboxylate is CC(OC(=O)c1cc(Br)c[nH]1)C(=O)N1CCCc2ccccc21.
What is the InChIKey of [1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 4-bromo-1H-pyrrole-2-carboxylate?
The InChIKey is ONIRHOKMDDOODK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O3/c1-11(23-17(22)14-9-13(18)10-19-14)16(21)20-8-4-6-12-5-2-3-7-15(12)20/h2-3,5,7,9-11,19H,4,6,8H2,1H3.
What are the key properties of [1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 4-bromo-1H-pyrrole-2-carboxylate?
[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 4-bromo-1H-pyrrole-2-carboxylate has a molecular weight of 377.24 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 4-bromo-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 18158044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).