[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] (2S)-2-(3-methylphenoxy)propanoate

C22H24N2O4 — CID 8846694

IUPAC[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] (2S)-2-(3-methylphenoxy)propanoate
SMILESCc1cccc(O[C@@H](C)C(=O)OCC(=O)NCCc2c[nH]c3ccccc23)c1
InChIInChI=1S/C22H24N2O4/c1-15-6-5-7-18(12-15)28-16(2)22(26)27-14-21(25)23-11-10-17-13-24-20-9-4-3-8-19(17)20/h3-9,12-13,16,24H,10-11,14H2,1-2H3,(H,23,25)/t16-/m0/s1
InChIKeyATPIULIOMFUMQH-INIZCTEOSA-N
MW380.44 g/mol
LogP3.15
Rot. Bonds8

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

[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] (2S)-2-(3-methylphenoxy)propanoate (PubChem CID 8846694) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is [2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] (2S)-2-(3-methylphenoxy)propanoate.

Molecular Properties

Compound Name[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] (2S)-2-(3-methylphenoxy)propanoate
PubChem CID8846694
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Name[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] (2S)-2-(3-methylphenoxy)propanoate
SMILESCc1cccc(O[C@@H](C)C(=O)OCC(=O)NCCc2c[nH]c3ccccc23)c1
InChIInChI=1S/C22H24N2O4/c1-15-6-5-7-18(12-15)28-16(2)22(26)27-14-21(25)23-11-10-17-13-24-20-9-4-3-8-19(17)20/h3-9,12-13,16,24H,10-11,14H2,1-2H3,(H,23,25)/t16-/m0/s1
InChIKeyATPIULIOMFUMQH-INIZCTEOSA-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

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Related Compounds

[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 9229214
[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] 2,4,6-trimethylbenzoate
CID 8807940
N-[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl]-2-(3-methylphenyl)acetamide
CID 112993936
2-(3-ethoxyphenoxy)-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 112977733
[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] 2-(2,4,6-trimethylphenoxy)acetate
CID 9405572
[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] 2-phenoxyacetate
CID 9018351
[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] 2-methylbenzoate
CID 9202567
[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] 4-(acetamidomethyl)benzoate
CID 18202739
2-(1H-indol-3-yl)-N'-[2-(3-methylphenoxy)acetyl]acetohydrazide
CID 26901683
[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 8846060
N'-[2-(1H-indol-3-yl)ethyl]-N-[2-(3-methoxyphenyl)ethyl]propanediamide
CID 108948641
N-[2-(1H-indol-3-yl)ethyl]-2-(4-methyl-2-nitrophenoxy)acetamide
CID 17403987

Frequently Asked Questions

What is the IUPAC name of [2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] (2S)-2-(3-methylphenoxy)propanoate?
The IUPAC name of [2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] (2S)-2-(3-methylphenoxy)propanoate (CID 8846694) is [2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] (2S)-2-(3-methylphenoxy)propanoate.
What is the SMILES notation for [2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] (2S)-2-(3-methylphenoxy)propanoate?
The canonical SMILES for [2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] (2S)-2-(3-methylphenoxy)propanoate is Cc1cccc(O[C@@H](C)C(=O)OCC(=O)NCCc2c[nH]c3ccccc23)c1.
What is the InChIKey of [2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] (2S)-2-(3-methylphenoxy)propanoate?
The InChIKey is ATPIULIOMFUMQH-INIZCTEOSA-N. The full InChI is InChI=1S/C22H24N2O4/c1-15-6-5-7-18(12-15)28-16(2)22(26)27-14-21(25)23-11-10-17-13-24-20-9-4-3-8-19(17)20/h3-9,12-13,16,24H,10-11,14H2,1-2H3,(H,23,25)/t16-/m0/s1.
What are the key properties of [2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] (2S)-2-(3-methylphenoxy)propanoate?
[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] (2S)-2-(3-methylphenoxy)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-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] (2S)-2-(3-methylphenoxy)propanoate is sourced from PubChem (CID 8846694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).