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

C25H29N3O6 — CID 25371790

IUPAC[2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
SMILESCCOc1ccc(OCCNC(=O)COC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(C)=O)cc1
InChIInChI=1S/C25H29N3O6/c1-3-32-19-8-10-20(11-9-19)33-13-12-26-24(30)16-34-25(31)23(28-17(2)29)14-18-15-27-22-7-5-4-6-21(18)22/h4-11,15,23,27H,3,12-14,16H2,1-2H3,(H,26,30)(H,28,29)/t23-/m0/s1
InChIKeyVTHCUTIHLATOSO-QHCPKHFHSA-N
MW467.52 g/mol
LogP2.35
Rot. Bonds12

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

[2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate (PubChem CID 25371790) has the molecular formula C25H29N3O6 and a molecular weight of 467.52 g/mol. Its IUPAC name is [2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Name[2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
PubChem CID25371790
Molecular FormulaC25H29N3O6
Molecular Weight467.52 g/mol
Exact Mass467.21
IUPAC Name[2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
SMILESCCOc1ccc(OCCNC(=O)COC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(C)=O)cc1
InChIInChI=1S/C25H29N3O6/c1-3-32-19-8-10-20(11-9-19)33-13-12-26-24(30)16-34-25(31)23(28-17(2)29)14-18-15-27-22-7-5-4-6-21(18)22/h4-11,15,23,27H,3,12-14,16H2,1-2H3,(H,26,30)(H,28,29)/t23-/m0/s1
InChIKeyVTHCUTIHLATOSO-QHCPKHFHSA-N
XLogP2.35
TPSA118.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.52
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(4-methylphenoxy)ethyl (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
CID 8849696
2-acetamido-3-(1H-indol-3-yl)-N-[2-(4-methoxyphenoxy)ethyl]propanamide
CID 4919452
[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
CID 8849772
2-acetamido-N-(4-ethoxyphenyl)-3-(1H-indol-3-yl)propanamide
CID 51161582
[2-(benzylcarbamoylamino)-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
CID 55927880
[2-(4-methoxyanilino)-2-oxoethyl] 2-acetamido-3-(1H-indol-3-yl)propanoate
CID 55325855
[2-[di(propan-2-yl)amino]-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
CID 7573513
[2-(4-ethylanilino)-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
CID 7573480
[2-(4-fluoroanilino)-2-oxoethyl] 2-acetamido-3-(1H-indol-3-yl)propanoate
CID 55325867
[2-(3,4-dimethylanilino)-2-oxoethyl] 2-acetamido-3-(1H-indol-3-yl)propanoate
CID 55325815
2-acetamido-3-(1H-indol-3-yl)propanamide;propyl 2-acetamido-3-(1H-indol-3-yl)propanoate
CID 69130545
ethyl (2S)-3-(1H-indol-3-yl)-2-[(4-pentoxybenzoyl)amino]propanoate
CID 7587597

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate?
The IUPAC name of [2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate (CID 25371790) is [2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for [2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for [2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate is CCOc1ccc(OCCNC(=O)COC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(C)=O)cc1.
What is the InChIKey of [2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate?
The InChIKey is VTHCUTIHLATOSO-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H29N3O6/c1-3-32-19-8-10-20(11-9-19)33-13-12-26-24(30)16-34-25(31)23(28-17(2)29)14-18-15-27-22-7-5-4-6-21(18)22/h4-11,15,23,27H,3,12-14,16H2,1-2H3,(H,26,30)(H,28,29)/t23-/m0/s1.
What are the key properties of [2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate?
[2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate has a molecular weight of 467.52 g/mol, XLogP of 2.35, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 25371790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).