[2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 3-methylbenzoate

C23H21N3O3 — CID 16596284

IUPAC[2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 3-methylbenzoate
SMILESCc1cccc(C(=O)OCC(=O)Nc2c(C#N)c(C)c(C)n2-c2ccccc2)c1
InChIInChI=1S/C23H21N3O3/c1-15-8-7-9-18(12-15)23(28)29-14-21(27)25-22-20(13-24)16(2)17(3)26(22)19-10-5-4-6-11-19/h4-12H,14H2,1-3H3,(H,25,27)
InChIKeyQDLOFGGFHFPYDN-UHFFFAOYSA-N
MW387.44 g/mol
LogP4.07
Rot. Bonds5

About [2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 3-methylbenzoate

[2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 3-methylbenzoate (PubChem CID 16596284) has the molecular formula C23H21N3O3 and a molecular weight of 387.44 g/mol. Its IUPAC name is [2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 3-methylbenzoate.

Molecular Properties

Compound Name[2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 3-methylbenzoate
PubChem CID16596284
Molecular FormulaC23H21N3O3
Molecular Weight387.44 g/mol
Exact Mass387.16
IUPAC Name[2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 3-methylbenzoate
SMILESCc1cccc(C(=O)OCC(=O)Nc2c(C#N)c(C)c(C)n2-c2ccccc2)c1
InChIInChI=1S/C23H21N3O3/c1-15-8-7-9-18(12-15)23(28)29-14-21(27)25-22-20(13-24)16(2)17(3)26(22)19-10-5-4-6-11-19/h4-12H,14H2,1-3H3,(H,25,27)
InChIKeyQDLOFGGFHFPYDN-UHFFFAOYSA-N
XLogP4.07
TPSA84.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 3-methoxybenzoate
CID 16595747
[2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 3-(methanesulfonamido)benzoate
CID 16600047
[2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 4-hydroxybenzoate
CID 16595232
[2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 4-fluorobenzoate
CID 16595259
[2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 16596629
[2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 3-(cyclopropylsulfamoyl)benzoate
CID 55491597
[2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 2-amino-3-methylbenzoate
CID 16601945
[2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 16594766
[2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 5-chlorothiophene-2-carboxylate
CID 46508076
[2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 2-ethoxyacetate
CID 43039193
[2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 16591543
[2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 2-(1,1-dioxothiolan-3-yl)acetate
CID 55493292

Frequently Asked Questions

What is the IUPAC name of [2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 3-methylbenzoate?
The IUPAC name of [2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 3-methylbenzoate (CID 16596284) is [2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 3-methylbenzoate.
What is the SMILES notation for [2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 3-methylbenzoate?
The canonical SMILES for [2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 3-methylbenzoate is Cc1cccc(C(=O)OCC(=O)Nc2c(C#N)c(C)c(C)n2-c2ccccc2)c1.
What is the InChIKey of [2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 3-methylbenzoate?
The InChIKey is QDLOFGGFHFPYDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O3/c1-15-8-7-9-18(12-15)23(28)29-14-21(27)25-22-20(13-24)16(2)17(3)26(22)19-10-5-4-6-11-19/h4-12H,14H2,1-3H3,(H,25,27).
What are the key properties of [2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 3-methylbenzoate?
[2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 3-methylbenzoate has a molecular weight of 387.44 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 3-methylbenzoate is sourced from PubChem (CID 16596284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).