ethyl 4-[(2-chlorophenyl)carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

C16H17ClN2O3 — CID 43953851

IUPACethyl 4-[(2-chlorophenyl)carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)Nc2ccccc2Cl)c1C
InChIInChI=1S/C16H17ClN2O3/c1-4-22-16(21)14-9(2)13(10(3)18-14)15(20)19-12-8-6-5-7-11(12)17/h5-8,18H,4H2,1-3H3,(H,19,20)
InChIKeyBVTPNRDUZCESDF-UHFFFAOYSA-N
MW320.78 g/mol
LogP3.71
Rot. Bonds4

About ethyl 4-[(2-chlorophenyl)carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

ethyl 4-[(2-chlorophenyl)carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 43953851) has the molecular formula C16H17ClN2O3 and a molecular weight of 320.78 g/mol. Its IUPAC name is ethyl 4-[(2-chlorophenyl)carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2-chlorophenyl)carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID43953851
Molecular FormulaC16H17ClN2O3
Molecular Weight320.78 g/mol
Exact Mass320.09
IUPAC Nameethyl 4-[(2-chlorophenyl)carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)Nc2ccccc2Cl)c1C
InChIInChI=1S/C16H17ClN2O3/c1-4-22-16(21)14-9(2)13(10(3)18-14)15(20)19-12-8-6-5-7-11(12)17/h5-8,18H,4H2,1-3H3,(H,19,20)
InChIKeyBVTPNRDUZCESDF-UHFFFAOYSA-N
XLogP3.71
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.78
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-[(2-ethylphenyl)carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 22515576
2-O-[(2-chlorophenyl)methyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2483201
ethyl 5-[(2-fluorophenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 17394287
ethyl 5-[(2-methoxycarbonylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 18082478
4-O-[(1S)-1-(2-chlorophenyl)ethyl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7198823
ethyl 2,4-dimethyl-5-[(2-propan-2-ylphenyl)carbamoyl]-1H-pyrrole-3-carboxylate
CID 17445476
ethyl 2,4-dimethyl-5-[(2-propoxyphenyl)carbamoyl]-1H-pyrrole-3-carboxylate
CID 26898092
ethyl 5-[(2,3-difluorophenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 60596807
ethyl 3,5-dimethyl-4-[(4-methyl-2-pyridinyl)carbamoyl]-1H-pyrrole-2-carboxylate
CID 43953879
ethyl 4-[[(2-chlorophenyl)methylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate;hydrochloride
CID 46737020
[2-(2-chloroanilino)-2-oxoethyl] 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2660120
2-O-ethyl 4-O-[2-(naphthalen-1-ylamino)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7198711

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2-chlorophenyl)carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[(2-chlorophenyl)carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 43953851) is ethyl 4-[(2-chlorophenyl)carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[(2-chlorophenyl)carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[(2-chlorophenyl)carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(C(=O)Nc2ccccc2Cl)c1C.
What is the InChIKey of ethyl 4-[(2-chlorophenyl)carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is BVTPNRDUZCESDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O3/c1-4-22-16(21)14-9(2)13(10(3)18-14)15(20)19-12-8-6-5-7-11(12)17/h5-8,18H,4H2,1-3H3,(H,19,20).
What are the key properties of ethyl 4-[(2-chlorophenyl)carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
ethyl 4-[(2-chlorophenyl)carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 320.78 g/mol, XLogP of 3.71, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2-chlorophenyl)carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 43953851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).