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

C23H21N3O4 — CID 16595747

IUPAC[2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)OCC(=O)Nc2c(C#N)c(C)c(C)n2-c2ccccc2)c1
InChIInChI=1S/C23H21N3O4/c1-15-16(2)26(18-9-5-4-6-10-18)22(20(15)13-24)25-21(27)14-30-23(28)17-8-7-11-19(12-17)29-3/h4-12H,14H2,1-3H3,(H,25,27)
InChIKeyBZUGFNWPKCQION-UHFFFAOYSA-N
MW403.44 g/mol
LogP3.77
Rot. Bonds6

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

[2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 3-methoxybenzoate (PubChem CID 16595747) has the molecular formula C23H21N3O4 and a molecular weight of 403.44 g/mol. Its IUPAC name is [2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 3-methoxybenzoate.

Molecular Properties

Compound Name[2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 3-methoxybenzoate
PubChem CID16595747
Molecular FormulaC23H21N3O4
Molecular Weight403.44 g/mol
Exact Mass403.15
IUPAC Name[2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)OCC(=O)Nc2c(C#N)c(C)c(C)n2-c2ccccc2)c1
InChIInChI=1S/C23H21N3O4/c1-15-16(2)26(18-9-5-4-6-10-18)22(20(15)13-24)25-21(27)14-30-23(28)17-8-7-11-19(12-17)29-3/h4-12H,14H2,1-3H3,(H,25,27)
InChIKeyBZUGFNWPKCQION-UHFFFAOYSA-N
XLogP3.77
TPSA93.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[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-(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] 2-(3,4,5-trimethoxyphenyl)acetate
CID 16595774
[2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 16591543

Frequently Asked Questions

What is the IUPAC name of [2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 3-methoxybenzoate?
The IUPAC name of [2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 3-methoxybenzoate (CID 16595747) is [2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 3-methoxybenzoate.
What is the SMILES notation for [2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 3-methoxybenzoate?
The canonical SMILES for [2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 3-methoxybenzoate is COc1cccc(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-methoxybenzoate?
The InChIKey is BZUGFNWPKCQION-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O4/c1-15-16(2)26(18-9-5-4-6-10-18)22(20(15)13-24)25-21(27)14-30-23(28)17-8-7-11-19(12-17)29-3/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-methoxybenzoate?
[2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 3-methoxybenzoate has a molecular weight of 403.44 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 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] 3-methoxybenzoate is sourced from PubChem (CID 16595747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).