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

C15H15ClN2O3 — CID 82877565

IUPACethyl 4-[(4-chlorobenzoyl)amino]-2-methyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccc(Cl)cc2)c[nH]c1C
InChIInChI=1S/C15H15ClN2O3/c1-3-21-15(20)13-9(2)17-8-12(13)18-14(19)10-4-6-11(16)7-5-10/h4-8,17H,3H2,1-2H3,(H,18,19)
InChIKeyDKCABHIEMRLGGF-UHFFFAOYSA-N
MW306.75 g/mol
LogP3.41
Rot. Bonds4

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

ethyl 4-[(4-chlorobenzoyl)amino]-2-methyl-1H-pyrrole-3-carboxylate (PubChem CID 82877565) has the molecular formula C15H15ClN2O3 and a molecular weight of 306.75 g/mol. Its IUPAC name is ethyl 4-[(4-chlorobenzoyl)amino]-2-methyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(4-chlorobenzoyl)amino]-2-methyl-1H-pyrrole-3-carboxylate
PubChem CID82877565
Molecular FormulaC15H15ClN2O3
Molecular Weight306.75 g/mol
Exact Mass306.08
IUPAC Nameethyl 4-[(4-chlorobenzoyl)amino]-2-methyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccc(Cl)cc2)c[nH]c1C
InChIInChI=1S/C15H15ClN2O3/c1-3-21-15(20)13-9(2)17-8-12(13)18-14(19)10-4-6-11(16)7-5-10/h4-8,17H,3H2,1-2H3,(H,18,19)
InChIKeyDKCABHIEMRLGGF-UHFFFAOYSA-N
XLogP3.41
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.75
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-[(6-chloropyridine-3-carbonyl)amino]-2-methyl-1H-pyrrole-3-carboxylate
CID 82877268
ethyl 4-[(4-chloropyridine-2-carbonyl)amino]-2-methyl-1H-pyrrole-3-carboxylate
CID 82877985
ethyl 2-methyl-4-(pyridazine-4-carbonylamino)-1H-pyrrole-3-carboxylate
CID 104669954
ethyl 2-methyl-4-[(5-methylthiophene-2-carbonyl)amino]-1H-pyrrole-3-carboxylate
CID 82880897
ethyl 4-[(2-bromobenzoyl)amino]-2-methyl-1H-pyrrole-3-carboxylate
CID 82876245
ethyl 2-[(4-chlorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 587143
ethyl 2-methyl-4-[(2,2,2-trifluoroacetyl)amino]-1H-pyrrole-3-carboxylate
CID 82881459
ethyl 2-methyl-4-(pent-4-ynoylamino)-1H-pyrrole-3-carboxylate
CID 114028551
ethyl 4-(4-chlorophenyl)-2-[[4-[[4-(4-chlorophenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]benzoyl]amino]thiophene-3-carboxylate
CID 3550805
ethyl 4-benzamido-3-chlorobenzoate
CID 28634288
ethyl 2-methyl-4-[(2-thiophen-2-ylacetyl)amino]-1H-pyrrole-3-carboxylate
CID 82880240
ethyl 2-[(4-chlorobenzoyl)amino]-5-[(4-chlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 17061630

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-chlorobenzoyl)amino]-2-methyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 4-[(4-chlorobenzoyl)amino]-2-methyl-1H-pyrrole-3-carboxylate (CID 82877565) is ethyl 4-[(4-chlorobenzoyl)amino]-2-methyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 4-[(4-chlorobenzoyl)amino]-2-methyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 4-[(4-chlorobenzoyl)amino]-2-methyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(NC(=O)c2ccc(Cl)cc2)c[nH]c1C.
What is the InChIKey of ethyl 4-[(4-chlorobenzoyl)amino]-2-methyl-1H-pyrrole-3-carboxylate?
The InChIKey is DKCABHIEMRLGGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O3/c1-3-21-15(20)13-9(2)17-8-12(13)18-14(19)10-4-6-11(16)7-5-10/h4-8,17H,3H2,1-2H3,(H,18,19).
What are the key properties of ethyl 4-[(4-chlorobenzoyl)amino]-2-methyl-1H-pyrrole-3-carboxylate?
ethyl 4-[(4-chlorobenzoyl)amino]-2-methyl-1H-pyrrole-3-carboxylate has a molecular weight of 306.75 g/mol, XLogP of 3.41, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-chlorobenzoyl)amino]-2-methyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 82877565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).