[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-(cyclopropanecarbonylamino)benzoate

C21H24N2O4 — CID 32961313

IUPAC[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-(cyclopropanecarbonylamino)benzoate
SMILESCCn1c(C)cc(C(=O)COC(=O)c2cccc(NC(=O)C3CC3)c2)c1C
InChIInChI=1S/C21H24N2O4/c1-4-23-13(2)10-18(14(23)3)19(24)12-27-21(26)16-6-5-7-17(11-16)22-20(25)15-8-9-15/h5-7,10-11,15H,4,8-9,12H2,1-3H3,(H,22,25)
InChIKeyCOCOPCPVRWFRAA-UHFFFAOYSA-N
MW368.43 g/mol
LogP3.51
Rot. Bonds7

About [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-(cyclopropanecarbonylamino)benzoate

[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-(cyclopropanecarbonylamino)benzoate (PubChem CID 32961313) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-(cyclopropanecarbonylamino)benzoate.

Molecular Properties

Compound Name[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-(cyclopropanecarbonylamino)benzoate
PubChem CID32961313
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Name[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-(cyclopropanecarbonylamino)benzoate
SMILESCCn1c(C)cc(C(=O)COC(=O)c2cccc(NC(=O)C3CC3)c2)c1C
InChIInChI=1S/C21H24N2O4/c1-4-23-13(2)10-18(14(23)3)19(24)12-27-21(26)16-6-5-7-17(11-16)22-20(25)15-8-9-15/h5-7,10-11,15H,4,8-9,12H2,1-3H3,(H,22,25)
InChIKeyCOCOPCPVRWFRAA-UHFFFAOYSA-N
XLogP3.51
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-2-(4-propylphenyl)ethyl] 3-(cyclopropanecarbonylamino)benzoate
CID 55338982
N-[4-(cyclopropanecarbonylamino)phenyl]-1-ethyl-2,5-dimethylpyrrole-3-carboxamide
CID 24613983
[2-(2,6-dimethylanilino)-2-oxoethyl] 3-(cyclopropanecarbonylamino)benzoate
CID 32959819
ethyl 1-[[4-[(3-fluorophenyl)carbamoyl]cyclohexyl]methyl]-2,5-dimethylpyrrole-3-carboxylate
CID 20917613
ethyl 2,5-dimethyl-1-[[4-[(3-methylsulfanylphenyl)carbamoyl]cyclohexyl]methyl]pyrrole-3-carboxylate
CID 20917628
ethyl 3-[[(2R)-oxolane-2-carbonyl]amino]benzoate
CID 2169884
ethyl 3-(piperidine-3-carbonylamino)benzoate
CID 61260625
[2-oxo-2-(4-phenylanilino)ethyl] 3-(cyclopropanecarbonylamino)benzoate
CID 32960065
[2-oxo-2-[4-(phenylcarbamoyl)piperazin-1-yl]ethyl] 3-(cyclopropanecarbonylamino)benzoate
CID 31803292
[2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 3-hydroxybenzoate
CID 2653712
[2-[1-(4-ethylphenyl)ethylamino]-2-oxoethyl] 3-(cyclopropanecarbonylamino)benzoate
CID 55338879
[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate
CID 8678848

Frequently Asked Questions

What is the IUPAC name of [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-(cyclopropanecarbonylamino)benzoate?
The IUPAC name of [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-(cyclopropanecarbonylamino)benzoate (CID 32961313) is [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-(cyclopropanecarbonylamino)benzoate.
What is the SMILES notation for [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-(cyclopropanecarbonylamino)benzoate?
The canonical SMILES for [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-(cyclopropanecarbonylamino)benzoate is CCn1c(C)cc(C(=O)COC(=O)c2cccc(NC(=O)C3CC3)c2)c1C.
What is the InChIKey of [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-(cyclopropanecarbonylamino)benzoate?
The InChIKey is COCOPCPVRWFRAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-4-23-13(2)10-18(14(23)3)19(24)12-27-21(26)16-6-5-7-17(11-16)22-20(25)15-8-9-15/h5-7,10-11,15H,4,8-9,12H2,1-3H3,(H,22,25).
What are the key properties of [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-(cyclopropanecarbonylamino)benzoate?
[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-(cyclopropanecarbonylamino)benzoate has a molecular weight of 368.43 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-(cyclopropanecarbonylamino)benzoate is sourced from PubChem (CID 32961313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).