methyl 2-[3-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]indol-1-yl]acetate;hydrochloride

C21H24Cl2N2O3 — CID 139699361

IUPACmethyl 2-[3-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]indol-1-yl]acetate;hydrochloride
SMILESCOC(=O)Cn1cc(CCNCC(O)c2cccc(Cl)c2)c2ccccc21.Cl
InChIInChI=1S/C21H23ClN2O3.ClH/c1-27-21(26)14-24-13-16(18-7-2-3-8-19(18)24)9-10-23-12-20(25)15-5-4-6-17(22)11-15;/h2-8,11,13,20,23,25H,9-10,12,14H2,1H3;1H
InChIKeyNVSPJFRIAJSPPN-UHFFFAOYSA-N
MW423.34 g/mol
LogP3.76
Rot. Bonds8

About methyl 2-[3-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]indol-1-yl]acetate;hydrochloride

methyl 2-[3-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]indol-1-yl]acetate;hydrochloride (PubChem CID 139699361) has the molecular formula C21H24Cl2N2O3 and a molecular weight of 423.34 g/mol. Its IUPAC name is methyl 2-[3-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]indol-1-yl]acetate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-[3-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]indol-1-yl]acetate;hydrochloride
PubChem CID139699361
Molecular FormulaC21H24Cl2N2O3
Molecular Weight423.34 g/mol
Exact Mass422.12
IUPAC Namemethyl 2-[3-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]indol-1-yl]acetate;hydrochloride
SMILESCOC(=O)Cn1cc(CCNCC(O)c2cccc(Cl)c2)c2ccccc21.Cl
InChIInChI=1S/C21H23ClN2O3.ClH/c1-27-21(26)14-24-13-16(18-7-2-3-8-19(18)24)9-10-23-12-20(25)15-5-4-6-17(22)11-15;/h2-8,11,13,20,23,25H,9-10,12,14H2,1H3;1H
InChIKeyNVSPJFRIAJSPPN-UHFFFAOYSA-N
XLogP3.76
TPSA63.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.34
LogP ≤ 53.76
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

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CID 11163954
methyl 2-(3-chloroindol-1-yl)acetate
CID 62805557
methyl 2-[3-(2-aminopropyl)indol-1-yl]acetate
CID 170891361
1-(3-chlorophenyl)-2-[2-(6-methyl-1-benzothiophen-3-yl)ethylamino]ethanol
CID 139692021
methyl (3R)-3-(3-chlorophenyl)-3-hydroxypropanoate
CID 15081586
ethyl 2-[[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]methyl]benzoate
CID 14368687
4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenol;hydrochloride
CID 67873161
2-[2-(4-aminophenyl)ethylamino]-1-(3-chlorophenyl)ethanol
CID 18521685
1-(3-chlorophenyl)-2-[2-(4-methylphenyl)ethylamino]ethanol
CID 23322163
1-(3-chlorophenyl)-2-[2-(2H-indazol-3-yl)ethylamino]ethanol
CID 11269732
methyl 2-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]acetate
CID 54411286
[2-[3-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl] 2-phenoxyacetate
CID 67709653

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]indol-1-yl]acetate;hydrochloride?
The IUPAC name of methyl 2-[3-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]indol-1-yl]acetate;hydrochloride (CID 139699361) is methyl 2-[3-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]indol-1-yl]acetate;hydrochloride.
What is the SMILES notation for methyl 2-[3-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]indol-1-yl]acetate;hydrochloride?
The canonical SMILES for methyl 2-[3-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]indol-1-yl]acetate;hydrochloride is COC(=O)Cn1cc(CCNCC(O)c2cccc(Cl)c2)c2ccccc21.Cl.
What is the InChIKey of methyl 2-[3-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]indol-1-yl]acetate;hydrochloride?
The InChIKey is NVSPJFRIAJSPPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O3.ClH/c1-27-21(26)14-24-13-16(18-7-2-3-8-19(18)24)9-10-23-12-20(25)15-5-4-6-17(22)11-15;/h2-8,11,13,20,23,25H,9-10,12,14H2,1H3;1H.
What are the key properties of methyl 2-[3-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]indol-1-yl]acetate;hydrochloride?
methyl 2-[3-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]indol-1-yl]acetate;hydrochloride has a molecular weight of 423.34 g/mol, XLogP of 3.76, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]indol-1-yl]acetate;hydrochloride is sourced from PubChem (CID 139699361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).