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

C22H19N3O4 — CID 16595232

IUPAC[2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 4-hydroxybenzoate
SMILESCc1c(C#N)c(NC(=O)COC(=O)c2ccc(O)cc2)n(-c2ccccc2)c1C
InChIInChI=1S/C22H19N3O4/c1-14-15(2)25(17-6-4-3-5-7-17)21(19(14)12-23)24-20(27)13-29-22(28)16-8-10-18(26)11-9-16/h3-11,26H,13H2,1-2H3,(H,24,27)
InChIKeyPAUFIZIORJRCSX-UHFFFAOYSA-N
MW389.41 g/mol
LogP3.47
Rot. Bonds5

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

[2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 4-hydroxybenzoate (PubChem CID 16595232) has the molecular formula C22H19N3O4 and a molecular weight of 389.41 g/mol. Its IUPAC name is [2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 4-hydroxybenzoate.

Molecular Properties

Compound Name[2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 4-hydroxybenzoate
PubChem CID16595232
Molecular FormulaC22H19N3O4
Molecular Weight389.41 g/mol
Exact Mass389.14
IUPAC Name[2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 4-hydroxybenzoate
SMILESCc1c(C#N)c(NC(=O)COC(=O)c2ccc(O)cc2)n(-c2ccccc2)c1C
InChIInChI=1S/C22H19N3O4/c1-14-15(2)25(17-6-4-3-5-7-17)21(19(14)12-23)24-20(27)13-29-22(28)16-8-10-18(26)11-9-16/h3-11,26H,13H2,1-2H3,(H,24,27)
InChIKeyPAUFIZIORJRCSX-UHFFFAOYSA-N
XLogP3.47
TPSA104.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 4-hydroxybenzoate with MolForge

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Related Compounds

[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] 3-methylbenzoate
CID 16596284
[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] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 16596629
[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] 3-(methanesulfonamido)benzoate
CID 16600047
[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] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 16594766
[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] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 16591543
[2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 16591424

Frequently Asked Questions

What is the IUPAC name of [2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 4-hydroxybenzoate?
The IUPAC name of [2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 4-hydroxybenzoate (CID 16595232) is [2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 4-hydroxybenzoate.
What is the SMILES notation for [2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 4-hydroxybenzoate?
The canonical SMILES for [2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 4-hydroxybenzoate is Cc1c(C#N)c(NC(=O)COC(=O)c2ccc(O)cc2)n(-c2ccccc2)c1C.
What is the InChIKey of [2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 4-hydroxybenzoate?
The InChIKey is PAUFIZIORJRCSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O4/c1-14-15(2)25(17-6-4-3-5-7-17)21(19(14)12-23)24-20(27)13-29-22(28)16-8-10-18(26)11-9-16/h3-11,26H,13H2,1-2H3,(H,24,27).
What are the key properties of [2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 4-hydroxybenzoate?
[2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 4-hydroxybenzoate has a molecular weight of 389.41 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 6 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] 4-hydroxybenzoate is sourced from PubChem (CID 16595232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).