[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3,4-dimethylbenzoate

C17H18N2O4 — CID 2647311

IUPAC[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3,4-dimethylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)NC(=O)c2cccn2C)cc1C
InChIInChI=1S/C17H18N2O4/c1-11-6-7-13(9-12(11)2)17(22)23-10-15(20)18-16(21)14-5-4-8-19(14)3/h4-9H,10H2,1-3H3,(H,18,20,21)
InChIKeyKJTYJYUMOFWILJ-UHFFFAOYSA-N
MW314.34 g/mol
LogP1.76
Rot. Bonds4

About [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3,4-dimethylbenzoate

[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3,4-dimethylbenzoate (PubChem CID 2647311) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3,4-dimethylbenzoate.

Molecular Properties

Compound Name[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3,4-dimethylbenzoate
PubChem CID2647311
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Name[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3,4-dimethylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)NC(=O)c2cccn2C)cc1C
InChIInChI=1S/C17H18N2O4/c1-11-6-7-13(9-12(11)2)17(22)23-10-15(20)18-16(21)14-5-4-8-19(14)3/h4-9H,10H2,1-3H3,(H,18,20,21)
InChIKeyKJTYJYUMOFWILJ-UHFFFAOYSA-N
XLogP1.76
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3,4-dimethylbenzoate with MolForge

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Related Compounds

[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 4-iodobenzoate
CID 2642847
[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3,4-dichlorobenzoate
CID 2642856
[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3,5-dimethoxybenzoate
CID 2642944
[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate
CID 2473456
[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3-nitrobenzoate
CID 7866067
[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 5-sulfamoylthiophene-3-carboxylate
CID 27936391
[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3-(methanesulfonamido)benzoate
CID 16543101
[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 4-(2-methylpropoxy)benzoate
CID 7210667
[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 4-(tetrazol-1-yl)benzoate
CID 2665575
[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3-chloro-5-ethoxy-4-hydroxybenzoate
CID 7359007
(3,4-dimethylphenyl)-(1-methylpyrrol-2-yl)methanone
CID 83703819
[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 5-amino-3-methyl-1,2-oxazole-4-carboxylate
CID 30824186

Frequently Asked Questions

What is the IUPAC name of [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3,4-dimethylbenzoate?
The IUPAC name of [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3,4-dimethylbenzoate (CID 2647311) is [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3,4-dimethylbenzoate.
What is the SMILES notation for [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3,4-dimethylbenzoate?
The canonical SMILES for [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3,4-dimethylbenzoate is Cc1ccc(C(=O)OCC(=O)NC(=O)c2cccn2C)cc1C.
What is the InChIKey of [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3,4-dimethylbenzoate?
The InChIKey is KJTYJYUMOFWILJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4/c1-11-6-7-13(9-12(11)2)17(22)23-10-15(20)18-16(21)14-5-4-8-19(14)3/h4-9H,10H2,1-3H3,(H,18,20,21).
What are the key properties of [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3,4-dimethylbenzoate?
[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3,4-dimethylbenzoate has a molecular weight of 314.34 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3,4-dimethylbenzoate is sourced from PubChem (CID 2647311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).