methyl 4-[1-(4-fluorophenyl)-2-(3-methylazetidin-3-yl)-4-phenylmethoxyindol-3-yl]benzoate;hydrochloride

C33H30ClFN2O3 — CID 166558910

IUPACmethyl 4-[1-(4-fluorophenyl)-2-(3-methylazetidin-3-yl)-4-phenylmethoxyindol-3-yl]benzoate;hydrochloride
SMILESCOC(=O)c1ccc(-c2c(C3(C)CNC3)n(-c3ccc(F)cc3)c3cccc(OCc4ccccc4)c23)cc1.Cl
InChIInChI=1S/C33H29FN2O3.ClH/c1-33(20-35-21-33)31-29(23-11-13-24(14-12-23)32(37)38-2)30-27(36(31)26-17-15-25(34)16-18-26)9-6-10-28(30)39-19-22-7-4-3-5-8-22;/h3-18,35H,19-21H2,1-2H3;1H
InChIKeyHZEFDUFBBXUMGA-UHFFFAOYSA-N
MW557.07 g/mol
LogP7.08
Rot. Bonds7

About methyl 4-[1-(4-fluorophenyl)-2-(3-methylazetidin-3-yl)-4-phenylmethoxyindol-3-yl]benzoate;hydrochloride

methyl 4-[1-(4-fluorophenyl)-2-(3-methylazetidin-3-yl)-4-phenylmethoxyindol-3-yl]benzoate;hydrochloride (PubChem CID 166558910) has the molecular formula C33H30ClFN2O3 and a molecular weight of 557.07 g/mol. Its IUPAC name is methyl 4-[1-(4-fluorophenyl)-2-(3-methylazetidin-3-yl)-4-phenylmethoxyindol-3-yl]benzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-[1-(4-fluorophenyl)-2-(3-methylazetidin-3-yl)-4-phenylmethoxyindol-3-yl]benzoate;hydrochloride
PubChem CID166558910
Molecular FormulaC33H30ClFN2O3
Molecular Weight557.07 g/mol
Exact Mass556.19
IUPAC Namemethyl 4-[1-(4-fluorophenyl)-2-(3-methylazetidin-3-yl)-4-phenylmethoxyindol-3-yl]benzoate;hydrochloride
SMILESCOC(=O)c1ccc(-c2c(C3(C)CNC3)n(-c3ccc(F)cc3)c3cccc(OCc4ccccc4)c23)cc1.Cl
InChIInChI=1S/C33H29FN2O3.ClH/c1-33(20-35-21-33)31-29(23-11-13-24(14-12-23)32(37)38-2)30-27(36(31)26-17-15-25(34)16-18-26)9-6-10-28(30)39-19-22-7-4-3-5-8-22;/h3-18,35H,19-21H2,1-2H3;1H
InChIKeyHZEFDUFBBXUMGA-UHFFFAOYSA-N
XLogP7.08
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.07
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[1-(4-fluorophenyl)-2-(3-methylazetidin-3-yl)-4-phenylmethoxyindol-3-yl]benzoate;hydrochloride with MolForge

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Related Compounds

methyl 4-[1-(3,4-difluorophenyl)-4-phenylmethoxy-2-(trifluoromethyl)indol-3-yl]benzoate
CID 156878425
4-[2-(1,1-difluoro-2-methoxyethyl)-1-(4-fluorophenyl)-4-phenylmethoxyindol-3-yl]benzoic acid
CID 156878621
4-[2-(2-ethoxy-1,1-difluoro-2-oxoethyl)-1-(4-fluorophenyl)-4-phenylmethoxyindol-3-yl]benzoic acid
CID 156878382
CID 156879113
CID 156879113
4-[[1-(4-fluorophenyl)-2-(4-methoxy-2-methylbutan-2-yl)-4-phenylmethoxyindol-3-yl]methyl]benzoic acid
CID 175398566
2-fluoro-4-[1-(4-fluorophenyl)-4-phenylmethoxy-2-(trifluoromethyl)indol-3-yl]benzoic acid
CID 156878987
4-[[1-(4-fluorophenyl)-2-(4-hydroxy-2-methylbutan-2-yl)-4-phenylmethoxyindol-3-yl]methyl]benzoic acid
CID 175398700
tert-butyl 4-[1-(4-fluorophenyl)-3-(4-methoxycarbonylphenyl)-4-(2-phenylethyl)indol-2-yl]piperidine-1-carboxylate
CID 168755216
4-[6-fluoro-1-(4-fluoro-3-methoxyphenyl)-2-(3-hydroxy-1-methylcyclobutyl)-4-phenylmethoxyindol-3-yl]-2-methoxybenzaldehyde
CID 156878577
methyl 4-[2-(1-cyano-2-methylpropan-2-yl)-5-fluoro-1-(4-fluoro-3-methylphenyl)-4-phenylmethoxyindol-3-yl]benzoate
CID 156878625
4-[1-(4-fluorophenyl)-3-iodo-4-phenylmethoxyindol-2-yl]cyclohexan-1-ol
CID 168755181
3-[1-(4-fluorophenyl)-3-methyl-4-phenylmethoxyindol-2-yl]-2,2-dimethylpropanenitrile
CID 156879116

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-(4-fluorophenyl)-2-(3-methylazetidin-3-yl)-4-phenylmethoxyindol-3-yl]benzoate;hydrochloride?
The IUPAC name of methyl 4-[1-(4-fluorophenyl)-2-(3-methylazetidin-3-yl)-4-phenylmethoxyindol-3-yl]benzoate;hydrochloride (CID 166558910) is methyl 4-[1-(4-fluorophenyl)-2-(3-methylazetidin-3-yl)-4-phenylmethoxyindol-3-yl]benzoate;hydrochloride.
What is the SMILES notation for methyl 4-[1-(4-fluorophenyl)-2-(3-methylazetidin-3-yl)-4-phenylmethoxyindol-3-yl]benzoate;hydrochloride?
The canonical SMILES for methyl 4-[1-(4-fluorophenyl)-2-(3-methylazetidin-3-yl)-4-phenylmethoxyindol-3-yl]benzoate;hydrochloride is COC(=O)c1ccc(-c2c(C3(C)CNC3)n(-c3ccc(F)cc3)c3cccc(OCc4ccccc4)c23)cc1.Cl.
What is the InChIKey of methyl 4-[1-(4-fluorophenyl)-2-(3-methylazetidin-3-yl)-4-phenylmethoxyindol-3-yl]benzoate;hydrochloride?
The InChIKey is HZEFDUFBBXUMGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29FN2O3.ClH/c1-33(20-35-21-33)31-29(23-11-13-24(14-12-23)32(37)38-2)30-27(36(31)26-17-15-25(34)16-18-26)9-6-10-28(30)39-19-22-7-4-3-5-8-22;/h3-18,35H,19-21H2,1-2H3;1H.
What are the key properties of methyl 4-[1-(4-fluorophenyl)-2-(3-methylazetidin-3-yl)-4-phenylmethoxyindol-3-yl]benzoate;hydrochloride?
methyl 4-[1-(4-fluorophenyl)-2-(3-methylazetidin-3-yl)-4-phenylmethoxyindol-3-yl]benzoate;hydrochloride has a molecular weight of 557.07 g/mol, XLogP of 7.08, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-(4-fluorophenyl)-2-(3-methylazetidin-3-yl)-4-phenylmethoxyindol-3-yl]benzoate;hydrochloride is sourced from PubChem (CID 166558910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).