2-(4-methylphenoxy)ethyl (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate

C22H24N2O4 — CID 8849696

IUPAC2-(4-methylphenoxy)ethyl (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
SMILESCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCCOc1ccc(C)cc1
InChIInChI=1S/C22H24N2O4/c1-15-7-9-18(10-8-15)27-11-12-28-22(26)21(24-16(2)25)13-17-14-23-20-6-4-3-5-19(17)20/h3-10,14,21,23H,11-13H2,1-2H3,(H,24,25)/t21-/m0/s1
InChIKeyBTISVFLVGCOMBZ-NRFANRHFSA-N
MW380.44 g/mol
LogP3.15
Rot. Bonds8

About 2-(4-methylphenoxy)ethyl (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate

2-(4-methylphenoxy)ethyl (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate (PubChem CID 8849696) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is 2-(4-methylphenoxy)ethyl (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Name2-(4-methylphenoxy)ethyl (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
PubChem CID8849696
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Name2-(4-methylphenoxy)ethyl (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
SMILESCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCCOc1ccc(C)cc1
InChIInChI=1S/C22H24N2O4/c1-15-7-9-18(10-8-15)27-11-12-28-22(26)21(24-16(2)25)13-17-14-23-20-6-4-3-5-19(17)20/h3-10,14,21,23H,11-13H2,1-2H3,(H,24,25)/t21-/m0/s1
InChIKeyBTISVFLVGCOMBZ-NRFANRHFSA-N
XLogP3.15
TPSA80.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
CID 25371790
2-acetamido-3-(1H-indol-3-yl)propanamide;propyl 2-acetamido-3-(1H-indol-3-yl)propanoate
CID 69130545
2-acetamido-3-(1H-indol-3-yl)-N-[2-(4-methoxyphenoxy)ethyl]propanamide
CID 4919452
(2R)-3-(1H-indol-3-yl)-2-[2-(4-methylphenoxy)ethylcarbamoylamino]propanoic acid
CID 51519410
ethyl (2S)-3-(1H-indol-3-yl)-2-[(4-pentoxybenzoyl)amino]propanoate
CID 7587597
butyl (4S)-4-acetamido-5-[[(2S)-1-butoxy-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoate
CID 22216507
(2R)-3-(1H-indol-3-yl)-2-[[2-(4-methylphenoxy)acetyl]amino]propanoate
CID 6958099
methyl (2S)-2-[(2-deuterioacetyl)amino]-3-(1H-indol-3-yl)propanoate
CID 163359044
[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-acetamido-N-(4-ethoxyphenyl)-3-(1H-indol-3-yl)propanamide
CID 51161582
2-(3-bromophenoxy)ethyl 2-(carbamoylamino)-3-(1H-indol-3-yl)propanoate
CID 4043025

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenoxy)ethyl (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate?
The IUPAC name of 2-(4-methylphenoxy)ethyl (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate (CID 8849696) is 2-(4-methylphenoxy)ethyl (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for 2-(4-methylphenoxy)ethyl (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for 2-(4-methylphenoxy)ethyl (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate is CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCCOc1ccc(C)cc1.
What is the InChIKey of 2-(4-methylphenoxy)ethyl (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate?
The InChIKey is BTISVFLVGCOMBZ-NRFANRHFSA-N. The full InChI is InChI=1S/C22H24N2O4/c1-15-7-9-18(10-8-15)27-11-12-28-22(26)21(24-16(2)25)13-17-14-23-20-6-4-3-5-19(17)20/h3-10,14,21,23H,11-13H2,1-2H3,(H,24,25)/t21-/m0/s1.
What are the key properties of 2-(4-methylphenoxy)ethyl (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate?
2-(4-methylphenoxy)ethyl (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate has a molecular weight of 380.44 g/mol, XLogP of 3.15, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenoxy)ethyl (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 8849696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).