[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-(2,5-dimethylpyrrol-1-yl)benzoate

C23H21N3O3 — CID 7274978

IUPAC[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-(2,5-dimethylpyrrol-1-yl)benzoate
SMILESCc1ccc(C)n1-c1ccc(C(=O)O[C@H](C)C(=O)Nc2cccc(C#N)c2)cc1
InChIInChI=1S/C23H21N3O3/c1-15-7-8-16(2)26(15)21-11-9-19(10-12-21)23(28)29-17(3)22(27)25-20-6-4-5-18(13-20)14-24/h4-13,17H,1-3H3,(H,25,27)/t17-/m1/s1
InChIKeyCQPKJFAEAYULBN-QGZVFWFLSA-N
MW387.44 g/mol
LogP4.15
Rot. Bonds5

About [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-(2,5-dimethylpyrrol-1-yl)benzoate

[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-(2,5-dimethylpyrrol-1-yl)benzoate (PubChem CID 7274978) has the molecular formula C23H21N3O3 and a molecular weight of 387.44 g/mol. Its IUPAC name is [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-(2,5-dimethylpyrrol-1-yl)benzoate.

Molecular Properties

Compound Name[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-(2,5-dimethylpyrrol-1-yl)benzoate
PubChem CID7274978
Molecular FormulaC23H21N3O3
Molecular Weight387.44 g/mol
Exact Mass387.16
IUPAC Name[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-(2,5-dimethylpyrrol-1-yl)benzoate
SMILESCc1ccc(C)n1-c1ccc(C(=O)O[C@H](C)C(=O)Nc2cccc(C#N)c2)cc1
InChIInChI=1S/C23H21N3O3/c1-15-7-8-16(2)26(15)21-11-9-19(10-12-21)23(28)29-17(3)22(27)25-20-6-4-5-18(13-20)14-24/h4-13,17H,1-3H3,(H,25,27)/t17-/m1/s1
InChIKeyCQPKJFAEAYULBN-QGZVFWFLSA-N
XLogP4.15
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 ≤ 54.15
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

[1-(3-cyanoanilino)-1-oxopropan-2-yl] benzoate
CID 18777205
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-chlorobenzoate
CID 7797230
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-bromobenzoate
CID 7783500
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-ethylbenzoate
CID 7775585
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-formylbenzoate
CID 7966461
[1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 18274093
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate
CID 7808256
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 7274885
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3,4-dichlorobenzoate
CID 7864748
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3,5-dimethoxybenzoate
CID 8509519
[1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-(diethylamino)benzoate
CID 16523275
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
CID 7717129

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-(2,5-dimethylpyrrol-1-yl)benzoate?
The IUPAC name of [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-(2,5-dimethylpyrrol-1-yl)benzoate (CID 7274978) is [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-(2,5-dimethylpyrrol-1-yl)benzoate.
What is the SMILES notation for [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-(2,5-dimethylpyrrol-1-yl)benzoate?
The canonical SMILES for [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-(2,5-dimethylpyrrol-1-yl)benzoate is Cc1ccc(C)n1-c1ccc(C(=O)O[C@H](C)C(=O)Nc2cccc(C#N)c2)cc1.
What is the InChIKey of [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-(2,5-dimethylpyrrol-1-yl)benzoate?
The InChIKey is CQPKJFAEAYULBN-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H21N3O3/c1-15-7-8-16(2)26(15)21-11-9-19(10-12-21)23(28)29-17(3)22(27)25-20-6-4-5-18(13-20)14-24/h4-13,17H,1-3H3,(H,25,27)/t17-/m1/s1.
What are the key properties of [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-(2,5-dimethylpyrrol-1-yl)benzoate?
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-(2,5-dimethylpyrrol-1-yl)benzoate has a molecular weight of 387.44 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-(2,5-dimethylpyrrol-1-yl)benzoate is sourced from PubChem (CID 7274978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).