1-[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl]pyrrole-2-carboxylic acid

C15H15BrN2O3 — CID 79324085

IUPAC1-[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl]pyrrole-2-carboxylic acid
SMILESCC(NC(=O)Cn1cccc1C(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C15H15BrN2O3/c1-10(11-4-6-12(16)7-5-11)17-14(19)9-18-8-2-3-13(18)15(20)21/h2-8,10H,9H2,1H3,(H,17,19)(H,20,21)
InChIKeyQQDZOTWCOPZMMU-UHFFFAOYSA-N
MW351.20 g/mol
LogP2.83
Rot. Bonds5

About 1-[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl]pyrrole-2-carboxylic acid

1-[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl]pyrrole-2-carboxylic acid (PubChem CID 79324085) has the molecular formula C15H15BrN2O3 and a molecular weight of 351.20 g/mol. Its IUPAC name is 1-[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl]pyrrole-2-carboxylic acid
PubChem CID79324085
Molecular FormulaC15H15BrN2O3
Molecular Weight351.20 g/mol
Exact Mass350.03
IUPAC Name1-[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl]pyrrole-2-carboxylic acid
SMILESCC(NC(=O)Cn1cccc1C(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C15H15BrN2O3/c1-10(11-4-6-12(16)7-5-11)17-14(19)9-18-8-2-3-13(18)15(20)21/h2-8,10H,9H2,1H3,(H,17,19)(H,20,21)
InChIKeyQQDZOTWCOPZMMU-UHFFFAOYSA-N
XLogP2.83
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.20
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl]pyrrole-2-carboxylic acid
CID 79324084
1-[2-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-2-oxoethyl]pyrrole-2-carboxylic acid
CID 114176556
2-[4,7-bis[2-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]-N-[(1S)-1-(4-bromophenyl)ethyl]acetamide
CID 100946771
3-[1-(4-bromophenyl)ethylamino]-3-oxopropanoic acid
CID 62232239
1-[2-oxo-2-[[1-oxo-1-(propylamino)propan-2-yl]amino]ethyl]pyrrole-2-carboxylic acid
CID 79324616
1-[2-(4-methylsulfinylbutan-2-ylamino)-2-oxoethyl]pyrrole-2-carboxylic acid
CID 113493694
2-(5-bromoindol-1-yl)-N-[(1S)-1-phenylethyl]acetamide
CID 40631420
1-[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl]piperidine-4-carboxylic acid;hydrochloride
CID 119907579
N-[(1S)-1-(4-bromophenyl)ethyl]-2-(1,4-diazepan-1-yl)acetamide
CID 81359839
1-[2-(1-methoxybutan-2-ylamino)-2-oxoethyl]pyrrole-2-carboxylic acid
CID 79325278
N-[(1R)-1-(4-bromophenyl)ethyl]-2-(2,5-dioxo-4,4-diphenylimidazolidin-1-yl)acetamide
CID 41079592
1-[2-(2,6-dimethylanilino)-2-oxoethyl]pyrrole-2-carboxylic acid
CID 79325397

Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl]pyrrole-2-carboxylic acid?
The IUPAC name of 1-[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl]pyrrole-2-carboxylic acid (CID 79324085) is 1-[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl]pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl]pyrrole-2-carboxylic acid?
The canonical SMILES for 1-[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl]pyrrole-2-carboxylic acid is CC(NC(=O)Cn1cccc1C(=O)O)c1ccc(Br)cc1.
What is the InChIKey of 1-[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl]pyrrole-2-carboxylic acid?
The InChIKey is QQDZOTWCOPZMMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O3/c1-10(11-4-6-12(16)7-5-11)17-14(19)9-18-8-2-3-13(18)15(20)21/h2-8,10H,9H2,1H3,(H,17,19)(H,20,21).
What are the key properties of 1-[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl]pyrrole-2-carboxylic acid?
1-[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl]pyrrole-2-carboxylic acid has a molecular weight of 351.20 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 79324085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).