[2-(4-ethylanilino)-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate

C23H25N3O4 — CID 7573480

IUPAC[2-(4-ethylanilino)-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
SMILESCCc1ccc(NC(=O)COC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(C)=O)cc1
InChIInChI=1S/C23H25N3O4/c1-3-16-8-10-18(11-9-16)26-22(28)14-30-23(29)21(25-15(2)27)12-17-13-24-20-7-5-4-6-19(17)20/h4-11,13,21,24H,3,12,14H2,1-2H3,(H,25,27)(H,26,28)/t21-/m0/s1
InChIKeyMMCITSZQTVSMPH-NRFANRHFSA-N
MW407.47 g/mol
LogP2.96
Rot. Bonds8

About [2-(4-ethylanilino)-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate

[2-(4-ethylanilino)-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate (PubChem CID 7573480) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is [2-(4-ethylanilino)-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Name[2-(4-ethylanilino)-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
PubChem CID7573480
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC Name[2-(4-ethylanilino)-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
SMILESCCc1ccc(NC(=O)COC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(C)=O)cc1
InChIInChI=1S/C23H25N3O4/c1-3-16-8-10-18(11-9-16)26-22(28)14-30-23(29)21(25-15(2)27)12-17-13-24-20-7-5-4-6-19(17)20/h4-11,13,21,24H,3,12,14H2,1-2H3,(H,25,27)(H,26,28)/t21-/m0/s1
InChIKeyMMCITSZQTVSMPH-NRFANRHFSA-N
XLogP2.96
TPSA100.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(4-fluoroanilino)-2-oxoethyl] 2-acetamido-3-(1H-indol-3-yl)propanoate
CID 55325867
[2-(4-methoxyanilino)-2-oxoethyl] 2-acetamido-3-(1H-indol-3-yl)propanoate
CID 55325855
[2-oxo-2-(4-sulfamoylanilino)ethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
CID 55927413
[2-(3,4-dimethylanilino)-2-oxoethyl] 2-acetamido-3-(1H-indol-3-yl)propanoate
CID 55325815
[2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
CID 55936465
[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
CID 55927863
[2-(4-ethylanilino)-2-oxoethyl] 2-(1H-indol-3-yl)acetate
CID 7665948
[2-[4-(diethylamino)anilino]-2-oxoethyl] (2R)-2-(carbamoylamino)-3-(1H-indol-3-yl)propanoate
CID 40858233
[2-[di(propan-2-yl)amino]-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
CID 7573513
[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
CID 8849772
[2-(benzylcarbamoylamino)-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
CID 55927880
[2-(2-chloro-4-methylanilino)-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
CID 55928101

Frequently Asked Questions

What is the IUPAC name of [2-(4-ethylanilino)-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate?
The IUPAC name of [2-(4-ethylanilino)-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate (CID 7573480) is [2-(4-ethylanilino)-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for [2-(4-ethylanilino)-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for [2-(4-ethylanilino)-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate is CCc1ccc(NC(=O)COC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(C)=O)cc1.
What is the InChIKey of [2-(4-ethylanilino)-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate?
The InChIKey is MMCITSZQTVSMPH-NRFANRHFSA-N. The full InChI is InChI=1S/C23H25N3O4/c1-3-16-8-10-18(11-9-16)26-22(28)14-30-23(29)21(25-15(2)27)12-17-13-24-20-7-5-4-6-19(17)20/h4-11,13,21,24H,3,12,14H2,1-2H3,(H,25,27)(H,26,28)/t21-/m0/s1.
What are the key properties of [2-(4-ethylanilino)-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate?
[2-(4-ethylanilino)-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate has a molecular weight of 407.47 g/mol, XLogP of 2.96, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-ethylanilino)-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 7573480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).