ethyl 5-[[2-(5-methyl-1H-indol-3-yl)ethylamino]methyl]-1,2-oxazole-3-carboxylate;hydrochloride

C18H22ClN3O3 — CID 90485840

IUPACethyl 5-[[2-(5-methyl-1H-indol-3-yl)ethylamino]methyl]-1,2-oxazole-3-carboxylate;hydrochloride
SMILESCCOC(=O)c1cc(CNCCc2c[nH]c3ccc(C)cc23)on1.Cl
InChIInChI=1S/C18H21N3O3.ClH/c1-3-23-18(22)17-9-14(24-21-17)11-19-7-6-13-10-20-16-5-4-12(2)8-15(13)16;/h4-5,8-10,19-20H,3,6-7,11H2,1-2H3;1H
InChIKeyXCTASGYFLKEHGU-UHFFFAOYSA-N
MW363.85 g/mol
LogP3.40
Rot. Bonds7

About ethyl 5-[[2-(5-methyl-1H-indol-3-yl)ethylamino]methyl]-1,2-oxazole-3-carboxylate;hydrochloride

ethyl 5-[[2-(5-methyl-1H-indol-3-yl)ethylamino]methyl]-1,2-oxazole-3-carboxylate;hydrochloride (PubChem CID 90485840) has the molecular formula C18H22ClN3O3 and a molecular weight of 363.85 g/mol. Its IUPAC name is ethyl 5-[[2-(5-methyl-1H-indol-3-yl)ethylamino]methyl]-1,2-oxazole-3-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 5-[[2-(5-methyl-1H-indol-3-yl)ethylamino]methyl]-1,2-oxazole-3-carboxylate;hydrochloride
PubChem CID90485840
Molecular FormulaC18H22ClN3O3
Molecular Weight363.85 g/mol
Exact Mass363.13
IUPAC Nameethyl 5-[[2-(5-methyl-1H-indol-3-yl)ethylamino]methyl]-1,2-oxazole-3-carboxylate;hydrochloride
SMILESCCOC(=O)c1cc(CNCCc2c[nH]c3ccc(C)cc23)on1.Cl
InChIInChI=1S/C18H21N3O3.ClH/c1-3-23-18(22)17-9-14(24-21-17)11-19-7-6-13-10-20-16-5-4-12(2)8-15(13)16;/h4-5,8-10,19-20H,3,6-7,11H2,1-2H3;1H
InChIKeyXCTASGYFLKEHGU-UHFFFAOYSA-N
XLogP3.40
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.85
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-2-(5-methyl-1H-indol-3-yl)ethanamine
CID 19624925
2-methoxy-N-[2-(5-methyl-1H-indol-3-yl)ethyl]acetamide
CID 17271899
2-chloro-N-[2-(5-methyl-1H-indol-3-yl)ethyl]acetamide
CID 17339304
N-(2,6-dimethylphenyl)-2-[2-(5-methyl-1H-indol-3-yl)ethylamino]acetamide
CID 17066776
ethyl 4-[2-(5-chloro-1H-indol-3-yl)ethylamino]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate
CID 53008055
2-(6-ethyl-3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl)-N-[2-(5-methyl-1H-indol-3-yl)ethyl]acetamide
CID 53012897
ethyl 5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,2-oxazole-3-carboxylate
CID 10588096
ethyl 5-tridecyl-1,2-oxazole-3-carboxylate
CID 13169319
2,6-dimethoxy-N-[2-(5-methyl-1H-indol-3-yl)ethyl]benzamide
CID 17271734
ethyl 3-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-3-oxopropanoate
CID 18794243
dimethyl 5-[5-[[2-(1H-indol-3-yl)ethylamino]methyl]furan-2-yl]benzene-1,3-dicarboxylate;hydrochloride
CID 17333476
methyl 2-methyl-5-[[3-(5-methyl-1H-indol-3-yl)propanoylamino]methyl]furan-3-carboxylate
CID 119042143

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[2-(5-methyl-1H-indol-3-yl)ethylamino]methyl]-1,2-oxazole-3-carboxylate;hydrochloride?
The IUPAC name of ethyl 5-[[2-(5-methyl-1H-indol-3-yl)ethylamino]methyl]-1,2-oxazole-3-carboxylate;hydrochloride (CID 90485840) is ethyl 5-[[2-(5-methyl-1H-indol-3-yl)ethylamino]methyl]-1,2-oxazole-3-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 5-[[2-(5-methyl-1H-indol-3-yl)ethylamino]methyl]-1,2-oxazole-3-carboxylate;hydrochloride?
The canonical SMILES for ethyl 5-[[2-(5-methyl-1H-indol-3-yl)ethylamino]methyl]-1,2-oxazole-3-carboxylate;hydrochloride is CCOC(=O)c1cc(CNCCc2c[nH]c3ccc(C)cc23)on1.Cl.
What is the InChIKey of ethyl 5-[[2-(5-methyl-1H-indol-3-yl)ethylamino]methyl]-1,2-oxazole-3-carboxylate;hydrochloride?
The InChIKey is XCTASGYFLKEHGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3.ClH/c1-3-23-18(22)17-9-14(24-21-17)11-19-7-6-13-10-20-16-5-4-12(2)8-15(13)16;/h4-5,8-10,19-20H,3,6-7,11H2,1-2H3;1H.
What are the key properties of ethyl 5-[[2-(5-methyl-1H-indol-3-yl)ethylamino]methyl]-1,2-oxazole-3-carboxylate;hydrochloride?
ethyl 5-[[2-(5-methyl-1H-indol-3-yl)ethylamino]methyl]-1,2-oxazole-3-carboxylate;hydrochloride has a molecular weight of 363.85 g/mol, XLogP of 3.40, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[2-(5-methyl-1H-indol-3-yl)ethylamino]methyl]-1,2-oxazole-3-carboxylate;hydrochloride is sourced from PubChem (CID 90485840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).