1-(4-bromo-1H-pyrrole-2-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid

C15H19BrN2O3 — CID 66471079

IUPAC1-(4-bromo-1H-pyrrole-2-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
SMILESO=C(O)C1CCC2CCCCC2N1C(=O)c1cc(Br)c[nH]1
InChIInChI=1S/C15H19BrN2O3/c16-10-7-11(17-8-10)14(19)18-12-4-2-1-3-9(12)5-6-13(18)15(20)21/h7-9,12-13,17H,1-6H2,(H,20,21)
InChIKeyHBEBLAFEMBUUGM-UHFFFAOYSA-N
MW355.23 g/mol
LogP3.03
Rot. Bonds2

About 1-(4-bromo-1H-pyrrole-2-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid

1-(4-bromo-1H-pyrrole-2-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid (PubChem CID 66471079) has the molecular formula C15H19BrN2O3 and a molecular weight of 355.23 g/mol. Its IUPAC name is 1-(4-bromo-1H-pyrrole-2-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid.

Molecular Properties

Compound Name1-(4-bromo-1H-pyrrole-2-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
PubChem CID66471079
Molecular FormulaC15H19BrN2O3
Molecular Weight355.23 g/mol
Exact Mass354.06
IUPAC Name1-(4-bromo-1H-pyrrole-2-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
SMILESO=C(O)C1CCC2CCCCC2N1C(=O)c1cc(Br)c[nH]1
InChIInChI=1S/C15H19BrN2O3/c16-10-7-11(17-8-10)14(19)18-12-4-2-1-3-9(12)5-6-13(18)15(20)21/h7-9,12-13,17H,1-6H2,(H,20,21)
InChIKeyHBEBLAFEMBUUGM-UHFFFAOYSA-N
XLogP3.03
TPSA73.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.23
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1-(4-bromo-1H-pyrrole-2-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid with MolForge

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Related Compounds

(4-bromo-1H-pyrrol-2-yl)-(2-cyclohexylpyrrolidin-1-yl)methanone
CID 47268425
1-(1H-pyrazole-5-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 66471488
1-(3-amino-1H-1,2,4-triazole-5-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 66471886
1-(thiomorpholine-4-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 66469303
(2S,3aS,7aS)-1-(5-bromo-7-methyl-1H-indole-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 166377911
1-(3-chlorothiophene-2-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 80640695
1-(6-oxo-1H-pyrazine-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 43211215
(4-bromo-1H-pyrrol-2-yl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 61411245
1-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 66471931
5-(4-bromo-1H-pyrrole-2-carbonyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid
CID 79343321
[2-(aminomethyl)pyrrolidin-1-yl]-(4-bromo-1H-pyrrol-2-yl)methanone
CID 81483715
1-(4-bromo-1H-pyrrole-2-carbonyl)piperidine-4-carboxamide
CID 32978533

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1H-pyrrole-2-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid?
The IUPAC name of 1-(4-bromo-1H-pyrrole-2-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid (CID 66471079) is 1-(4-bromo-1H-pyrrole-2-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid.
What is the SMILES notation for 1-(4-bromo-1H-pyrrole-2-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid?
The canonical SMILES for 1-(4-bromo-1H-pyrrole-2-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid is O=C(O)C1CCC2CCCCC2N1C(=O)c1cc(Br)c[nH]1.
What is the InChIKey of 1-(4-bromo-1H-pyrrole-2-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid?
The InChIKey is HBEBLAFEMBUUGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O3/c16-10-7-11(17-8-10)14(19)18-12-4-2-1-3-9(12)5-6-13(18)15(20)21/h7-9,12-13,17H,1-6H2,(H,20,21).
What are the key properties of 1-(4-bromo-1H-pyrrole-2-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid?
1-(4-bromo-1H-pyrrole-2-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid has a molecular weight of 355.23 g/mol, XLogP of 3.03, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-1H-pyrrole-2-carbonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid is sourced from PubChem (CID 66471079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).