ethyl 4-[(2-bromobenzoyl)amino]-2-methyl-1H-pyrrole-3-carboxylate

C15H15BrN2O3 — CID 82876245

IUPACethyl 4-[(2-bromobenzoyl)amino]-2-methyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccccc2Br)c[nH]c1C
InChIInChI=1S/C15H15BrN2O3/c1-3-21-15(20)13-9(2)17-8-12(13)18-14(19)10-6-4-5-7-11(10)16/h4-8,17H,3H2,1-2H3,(H,18,19)
InChIKeyAWESIEPFZCTXRW-UHFFFAOYSA-N
MW351.20 g/mol
LogP3.51
Rot. Bonds4

About ethyl 4-[(2-bromobenzoyl)amino]-2-methyl-1H-pyrrole-3-carboxylate

ethyl 4-[(2-bromobenzoyl)amino]-2-methyl-1H-pyrrole-3-carboxylate (PubChem CID 82876245) has the molecular formula C15H15BrN2O3 and a molecular weight of 351.20 g/mol. Its IUPAC name is ethyl 4-[(2-bromobenzoyl)amino]-2-methyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2-bromobenzoyl)amino]-2-methyl-1H-pyrrole-3-carboxylate
PubChem CID82876245
Molecular FormulaC15H15BrN2O3
Molecular Weight351.20 g/mol
Exact Mass350.03
IUPAC Nameethyl 4-[(2-bromobenzoyl)amino]-2-methyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccccc2Br)c[nH]c1C
InChIInChI=1S/C15H15BrN2O3/c1-3-21-15(20)13-9(2)17-8-12(13)18-14(19)10-6-4-5-7-11(10)16/h4-8,17H,3H2,1-2H3,(H,18,19)
InChIKeyAWESIEPFZCTXRW-UHFFFAOYSA-N
XLogP3.51
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.20
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-[(4-chlorobenzoyl)amino]-2-methyl-1H-pyrrole-3-carboxylate
CID 82877565
ethyl 2-methyl-4-[(5-methylthiophene-2-carbonyl)amino]-1H-pyrrole-3-carboxylate
CID 82880897
ethyl 2-methyl-4-(pyridazine-4-carbonylamino)-1H-pyrrole-3-carboxylate
CID 104669954
ethyl 2-[(2-bromobenzoyl)amino]-1-benzothiophene-3-carboxylate
CID 1291201
ethyl 4-[(4-chloropyridine-2-carbonyl)amino]-2-methyl-1H-pyrrole-3-carboxylate
CID 82877985
ethyl 2-methyl-4-[(2,2,2-trifluoroacetyl)amino]-1H-pyrrole-3-carboxylate
CID 82881459
ethyl 4-[(6-chloropyridine-3-carbonyl)amino]-2-methyl-1H-pyrrole-3-carboxylate
CID 82877268
ethyl 2-methyl-4-[(2-thiophen-2-ylacetyl)amino]-1H-pyrrole-3-carboxylate
CID 82880240
ethyl 5-[(2-bromobenzoyl)amino]-4-carbamoyl-3-methylthiophene-2-carboxylate
CID 7521196
methyl 2-[(2-bromobenzoyl)amino]benzoate
CID 723592
4-[[2-(methoxymethyl)benzoyl]amino]-2-methyl-1H-pyrrole-3-carboxylic acid
CID 82876405
2-[(2-bromobenzoyl)amino]-N-(4-ethylphenyl)benzamide
CID 1313742

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2-bromobenzoyl)amino]-2-methyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 4-[(2-bromobenzoyl)amino]-2-methyl-1H-pyrrole-3-carboxylate (CID 82876245) is ethyl 4-[(2-bromobenzoyl)amino]-2-methyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 4-[(2-bromobenzoyl)amino]-2-methyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 4-[(2-bromobenzoyl)amino]-2-methyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(NC(=O)c2ccccc2Br)c[nH]c1C.
What is the InChIKey of ethyl 4-[(2-bromobenzoyl)amino]-2-methyl-1H-pyrrole-3-carboxylate?
The InChIKey is AWESIEPFZCTXRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O3/c1-3-21-15(20)13-9(2)17-8-12(13)18-14(19)10-6-4-5-7-11(10)16/h4-8,17H,3H2,1-2H3,(H,18,19).
What are the key properties of ethyl 4-[(2-bromobenzoyl)amino]-2-methyl-1H-pyrrole-3-carboxylate?
ethyl 4-[(2-bromobenzoyl)amino]-2-methyl-1H-pyrrole-3-carboxylate has a molecular weight of 351.20 g/mol, XLogP of 3.51, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2-bromobenzoyl)amino]-2-methyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 82876245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).