[2-(3-acetamidoanilino)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate

C17H17N3O5 — CID 9385635

IUPAC[2-(3-acetamidoanilino)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
SMILESCC(=O)Nc1cccc(NC(=O)COC(=O)c2cc(C(C)=O)c[nH]2)c1
InChIInChI=1S/C17H17N3O5/c1-10(21)12-6-15(18-8-12)17(24)25-9-16(23)20-14-5-3-4-13(7-14)19-11(2)22/h3-8,18H,9H2,1-2H3,(H,19,22)(H,20,23)
InChIKeyHMMOYSCHGYGZGL-UHFFFAOYSA-N
MW343.34 g/mol
LogP1.97
Rot. Bonds6

About [2-(3-acetamidoanilino)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate

[2-(3-acetamidoanilino)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate (PubChem CID 9385635) has the molecular formula C17H17N3O5 and a molecular weight of 343.34 g/mol. Its IUPAC name is [2-(3-acetamidoanilino)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-(3-acetamidoanilino)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
PubChem CID9385635
Molecular FormulaC17H17N3O5
Molecular Weight343.34 g/mol
Exact Mass343.12
IUPAC Name[2-(3-acetamidoanilino)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
SMILESCC(=O)Nc1cccc(NC(=O)COC(=O)c2cc(C(C)=O)c[nH]2)c1
InChIInChI=1S/C17H17N3O5/c1-10(21)12-6-15(18-8-12)17(24)25-9-16(23)20-14-5-3-4-13(7-14)19-11(2)22/h3-8,18H,9H2,1-2H3,(H,19,22)(H,20,23)
InChIKeyHMMOYSCHGYGZGL-UHFFFAOYSA-N
XLogP1.97
TPSA117.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(naphthalen-2-ylamino)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385425
[2-(4-methoxyanilino)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385461
[2-(3-acetylanilino)-2-oxoethyl] 3-acetamidobenzoate
CID 2582150
[2-(2-ethoxyanilino)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385469
[2-(tert-butylamino)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385631
[2-(2-nitroanilino)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385563
[2-(4-acetamidoanilino)-2-oxoethyl] 3-acetamidobenzoate
CID 2582447
(2-anilino-2-oxoethyl) 3-acetylbenzoate
CID 46860675
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385448
[2-(3-acetamidoanilino)-2-oxoethyl] 3-fluorobenzoate
CID 8611978
[2-(3-acetamidoanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 8524816
[2-[2-(2-bromobenzoyl)hydrazinyl]-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385643

Frequently Asked Questions

What is the IUPAC name of [2-(3-acetamidoanilino)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate?
The IUPAC name of [2-(3-acetamidoanilino)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate (CID 9385635) is [2-(3-acetamidoanilino)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for [2-(3-acetamidoanilino)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for [2-(3-acetamidoanilino)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate is CC(=O)Nc1cccc(NC(=O)COC(=O)c2cc(C(C)=O)c[nH]2)c1.
What is the InChIKey of [2-(3-acetamidoanilino)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate?
The InChIKey is HMMOYSCHGYGZGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O5/c1-10(21)12-6-15(18-8-12)17(24)25-9-16(23)20-14-5-3-4-13(7-14)19-11(2)22/h3-8,18H,9H2,1-2H3,(H,19,22)(H,20,23).
What are the key properties of [2-(3-acetamidoanilino)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate?
[2-(3-acetamidoanilino)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate has a molecular weight of 343.34 g/mol, XLogP of 1.97, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-acetamidoanilino)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 9385635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).