[1-(3-acetylanilino)-1-oxopropan-2-yl] 1-ethylindole-3-carboxylate

C22H22N2O4 — CID 46640542

IUPAC[1-(3-acetylanilino)-1-oxopropan-2-yl] 1-ethylindole-3-carboxylate
SMILESCCn1cc(C(=O)OC(C)C(=O)Nc2cccc(C(C)=O)c2)c2ccccc21
InChIInChI=1S/C22H22N2O4/c1-4-24-13-19(18-10-5-6-11-20(18)24)22(27)28-15(3)21(26)23-17-9-7-8-16(12-17)14(2)25/h5-13,15H,4H2,1-3H3,(H,23,26)
InChIKeyFQKWCKWXSBYWPU-UHFFFAOYSA-N
MW378.43 g/mol
LogP4.05
Rot. Bonds6

About [1-(3-acetylanilino)-1-oxopropan-2-yl] 1-ethylindole-3-carboxylate

[1-(3-acetylanilino)-1-oxopropan-2-yl] 1-ethylindole-3-carboxylate (PubChem CID 46640542) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is [1-(3-acetylanilino)-1-oxopropan-2-yl] 1-ethylindole-3-carboxylate.

Molecular Properties

Compound Name[1-(3-acetylanilino)-1-oxopropan-2-yl] 1-ethylindole-3-carboxylate
PubChem CID46640542
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Name[1-(3-acetylanilino)-1-oxopropan-2-yl] 1-ethylindole-3-carboxylate
SMILESCCn1cc(C(=O)OC(C)C(=O)Nc2cccc(C(C)=O)c2)c2ccccc21
InChIInChI=1S/C22H22N2O4/c1-4-24-13-19(18-10-5-6-11-20(18)24)22(27)28-15(3)21(26)23-17-9-7-8-16(12-17)14(2)25/h5-13,15H,4H2,1-3H3,(H,23,26)
InChIKeyFQKWCKWXSBYWPU-UHFFFAOYSA-N
XLogP4.05
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 1-ethylindole-3-carboxylate
CID 24520196
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-ethoxybenzoate
CID 8606094
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-bromobenzoate
CID 2623845
[1-oxo-1-(prop-2-enylamino)propan-2-yl] 1-ethylindole-3-carboxylate
CID 24520194
[1-(cyclohexylamino)-1-oxopropan-2-yl] 1-ethylindole-3-carboxylate
CID 46640535
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] anthracene-9-carboxylate
CID 7786471
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(methylamino)benzoate
CID 7953511
[1-(3-acetylanilino)-1-oxopropan-2-yl] 2-naphthalen-1-ylacetate
CID 46790161
[1-(3-acetylanilino)-1-oxopropan-2-yl] 4-ethoxybenzoate
CID 6915084
[1-(3-acetylanilino)-1-oxopropan-2-yl] 2,3,4-trimethoxybenzoate
CID 42900821
[1-(3-nitroanilino)-1-oxopropan-2-yl] 1-methylindole-3-carboxylate
CID 55385435
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
CID 8672321

Frequently Asked Questions

What is the IUPAC name of [1-(3-acetylanilino)-1-oxopropan-2-yl] 1-ethylindole-3-carboxylate?
The IUPAC name of [1-(3-acetylanilino)-1-oxopropan-2-yl] 1-ethylindole-3-carboxylate (CID 46640542) is [1-(3-acetylanilino)-1-oxopropan-2-yl] 1-ethylindole-3-carboxylate.
What is the SMILES notation for [1-(3-acetylanilino)-1-oxopropan-2-yl] 1-ethylindole-3-carboxylate?
The canonical SMILES for [1-(3-acetylanilino)-1-oxopropan-2-yl] 1-ethylindole-3-carboxylate is CCn1cc(C(=O)OC(C)C(=O)Nc2cccc(C(C)=O)c2)c2ccccc21.
What is the InChIKey of [1-(3-acetylanilino)-1-oxopropan-2-yl] 1-ethylindole-3-carboxylate?
The InChIKey is FQKWCKWXSBYWPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4/c1-4-24-13-19(18-10-5-6-11-20(18)24)22(27)28-15(3)21(26)23-17-9-7-8-16(12-17)14(2)25/h5-13,15H,4H2,1-3H3,(H,23,26).
What are the key properties of [1-(3-acetylanilino)-1-oxopropan-2-yl] 1-ethylindole-3-carboxylate?
[1-(3-acetylanilino)-1-oxopropan-2-yl] 1-ethylindole-3-carboxylate has a molecular weight of 378.43 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-acetylanilino)-1-oxopropan-2-yl] 1-ethylindole-3-carboxylate is sourced from PubChem (CID 46640542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).