[1-(2-cyanoanilino)-1-oxopropan-2-yl] 2,5-dimethyl-1-(3-methylphenyl)pyrrole-3-carboxylate

C24H23N3O3 — CID 46792389

IUPAC[1-(2-cyanoanilino)-1-oxopropan-2-yl] 2,5-dimethyl-1-(3-methylphenyl)pyrrole-3-carboxylate
SMILESCc1cccc(-n2c(C)cc(C(=O)OC(C)C(=O)Nc3ccccc3C#N)c2C)c1
InChIInChI=1S/C24H23N3O3/c1-15-8-7-10-20(12-15)27-16(2)13-21(17(27)3)24(29)30-18(4)23(28)26-22-11-6-5-9-19(22)14-25/h5-13,18H,1-4H3,(H,26,28)
InChIKeyKLHXUISOEXMOMP-UHFFFAOYSA-N
MW401.47 g/mol
LogP4.46
Rot. Bonds5

About [1-(2-cyanoanilino)-1-oxopropan-2-yl] 2,5-dimethyl-1-(3-methylphenyl)pyrrole-3-carboxylate

[1-(2-cyanoanilino)-1-oxopropan-2-yl] 2,5-dimethyl-1-(3-methylphenyl)pyrrole-3-carboxylate (PubChem CID 46792389) has the molecular formula C24H23N3O3 and a molecular weight of 401.47 g/mol. Its IUPAC name is [1-(2-cyanoanilino)-1-oxopropan-2-yl] 2,5-dimethyl-1-(3-methylphenyl)pyrrole-3-carboxylate.

Molecular Properties

Compound Name[1-(2-cyanoanilino)-1-oxopropan-2-yl] 2,5-dimethyl-1-(3-methylphenyl)pyrrole-3-carboxylate
PubChem CID46792389
Molecular FormulaC24H23N3O3
Molecular Weight401.47 g/mol
Exact Mass401.17
IUPAC Name[1-(2-cyanoanilino)-1-oxopropan-2-yl] 2,5-dimethyl-1-(3-methylphenyl)pyrrole-3-carboxylate
SMILESCc1cccc(-n2c(C)cc(C(=O)OC(C)C(=O)Nc3ccccc3C#N)c2C)c1
InChIInChI=1S/C24H23N3O3/c1-15-8-7-10-20(12-15)27-16(2)13-21(17(27)3)24(29)30-18(4)23(28)26-22-11-6-5-9-19(22)14-25/h5-13,18H,1-4H3,(H,26,28)
InChIKeyKLHXUISOEXMOMP-UHFFFAOYSA-N
XLogP4.46
TPSA84.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-methylbenzoate
CID 2604649
[1-(2-cyanoanilino)-1-oxopropan-2-yl] 5-methyl-1-phenylpyrazole-4-carboxylate
CID 46661958
N-(2-cyanophenyl)-2-(3-methylphenoxy)propanamide
CID 2989906
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2,6-difluorobenzoate
CID 2515379
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-methoxybenzoate
CID 2649798
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-methoxybenzoate
CID 7986057
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-chloro-4,5-difluorobenzoate
CID 8753085
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetate
CID 7684285
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 5-bromo-2-fluorobenzoate
CID 8803561
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate
CID 8764233
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(methylamino)-5-nitrobenzoate
CID 7752168
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 4-amino-5-chloro-2-methoxybenzoate
CID 8764580

Frequently Asked Questions

What is the IUPAC name of [1-(2-cyanoanilino)-1-oxopropan-2-yl] 2,5-dimethyl-1-(3-methylphenyl)pyrrole-3-carboxylate?
The IUPAC name of [1-(2-cyanoanilino)-1-oxopropan-2-yl] 2,5-dimethyl-1-(3-methylphenyl)pyrrole-3-carboxylate (CID 46792389) is [1-(2-cyanoanilino)-1-oxopropan-2-yl] 2,5-dimethyl-1-(3-methylphenyl)pyrrole-3-carboxylate.
What is the SMILES notation for [1-(2-cyanoanilino)-1-oxopropan-2-yl] 2,5-dimethyl-1-(3-methylphenyl)pyrrole-3-carboxylate?
The canonical SMILES for [1-(2-cyanoanilino)-1-oxopropan-2-yl] 2,5-dimethyl-1-(3-methylphenyl)pyrrole-3-carboxylate is Cc1cccc(-n2c(C)cc(C(=O)OC(C)C(=O)Nc3ccccc3C#N)c2C)c1.
What is the InChIKey of [1-(2-cyanoanilino)-1-oxopropan-2-yl] 2,5-dimethyl-1-(3-methylphenyl)pyrrole-3-carboxylate?
The InChIKey is KLHXUISOEXMOMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O3/c1-15-8-7-10-20(12-15)27-16(2)13-21(17(27)3)24(29)30-18(4)23(28)26-22-11-6-5-9-19(22)14-25/h5-13,18H,1-4H3,(H,26,28).
What are the key properties of [1-(2-cyanoanilino)-1-oxopropan-2-yl] 2,5-dimethyl-1-(3-methylphenyl)pyrrole-3-carboxylate?
[1-(2-cyanoanilino)-1-oxopropan-2-yl] 2,5-dimethyl-1-(3-methylphenyl)pyrrole-3-carboxylate has a molecular weight of 401.47 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-cyanoanilino)-1-oxopropan-2-yl] 2,5-dimethyl-1-(3-methylphenyl)pyrrole-3-carboxylate is sourced from PubChem (CID 46792389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).