methyl 4-chloro-3-[(2-hydroxy-1-methylindol-3-yl)methylideneamino]benzoate

C18H15ClN2O3 — CID 136935377

IUPACmethyl 4-chloro-3-[(2-hydroxy-1-methylindol-3-yl)methylideneamino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(/N=C/c2c(O)n(C)c3ccccc23)c1
InChIInChI=1S/C18H15ClN2O3/c1-21-16-6-4-3-5-12(16)13(17(21)22)10-20-15-9-11(18(23)24-2)7-8-14(15)19/h3-10,22H,1-2H3/b20-10+
InChIKeyZSWMAPYTSVSXHW-KEBDBYFISA-N
MW342.78 g/mol
LogP4.07
Rot. Bonds3

About methyl 4-chloro-3-[(2-hydroxy-1-methylindol-3-yl)methylideneamino]benzoate

methyl 4-chloro-3-[(2-hydroxy-1-methylindol-3-yl)methylideneamino]benzoate (PubChem CID 136935377) has the molecular formula C18H15ClN2O3 and a molecular weight of 342.78 g/mol. Its IUPAC name is methyl 4-chloro-3-[(2-hydroxy-1-methylindol-3-yl)methylideneamino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[(2-hydroxy-1-methylindol-3-yl)methylideneamino]benzoate
PubChem CID136935377
Molecular FormulaC18H15ClN2O3
Molecular Weight342.78 g/mol
Exact Mass342.08
IUPAC Namemethyl 4-chloro-3-[(2-hydroxy-1-methylindol-3-yl)methylideneamino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(/N=C/c2c(O)n(C)c3ccccc23)c1
InChIInChI=1S/C18H15ClN2O3/c1-21-16-6-4-3-5-12(16)13(17(21)22)10-20-15-9-11(18(23)24-2)7-8-14(15)19/h3-10,22H,1-2H3/b20-10+
InChIKeyZSWMAPYTSVSXHW-KEBDBYFISA-N
XLogP4.07
TPSA63.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.78
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-methyl-3-[(2-propan-2-yloxyphenyl)iminomethyl]indol-2-ol
CID 136935362
3-[(4-ethylphenyl)iminomethyl]-1-methylindol-2-ol
CID 136935335
methyl 3-hydroxy-4-[[2-[(2-hydroxy-4-methoxycarbonylphenyl)methylideneamino]phenyl]iminomethyl]benzoate
CID 136744502
methyl 3-azido-4-chlorobenzoate
CID 71512911
methyl 1-hydroxy-9-methylcarbazole-3-carboxylate
CID 21192144
methyl 4-chloro-3-hydroxybenzoate
CID 11819787
ethyl 4-[4-[[2-chloro-5-(diethylsulfamoyl)phenyl]iminomethyl]-3-hydroxy-1-oxoisoquinolin-2-yl]benzoate
CID 4832301
methyl 2-[2-[2-(4-chlorophenyl)-1-methylindol-3-yl]ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylate
CID 53424055
methyl 4-hydroxy-3-(pyridin-2-ylmethylideneamino)benzoate
CID 136896258
methyl 4-chloro-1-methylindole-2-carboxylate
CID 4777691
methyl 4-[(6-hydroxy-1-methyl-2,4-dioxopyrimidin-5-yl)methylideneamino]benzoate
CID 2222899
4-chloro-3-[(2-hydroxy-1-propan-2-ylindol-3-yl)diazenyl]benzoic acid
CID 135846205

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[(2-hydroxy-1-methylindol-3-yl)methylideneamino]benzoate?
The IUPAC name of methyl 4-chloro-3-[(2-hydroxy-1-methylindol-3-yl)methylideneamino]benzoate (CID 136935377) is methyl 4-chloro-3-[(2-hydroxy-1-methylindol-3-yl)methylideneamino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[(2-hydroxy-1-methylindol-3-yl)methylideneamino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[(2-hydroxy-1-methylindol-3-yl)methylideneamino]benzoate is COC(=O)c1ccc(Cl)c(/N=C/c2c(O)n(C)c3ccccc23)c1.
What is the InChIKey of methyl 4-chloro-3-[(2-hydroxy-1-methylindol-3-yl)methylideneamino]benzoate?
The InChIKey is ZSWMAPYTSVSXHW-KEBDBYFISA-N. The full InChI is InChI=1S/C18H15ClN2O3/c1-21-16-6-4-3-5-12(16)13(17(21)22)10-20-15-9-11(18(23)24-2)7-8-14(15)19/h3-10,22H,1-2H3/b20-10+.
What are the key properties of methyl 4-chloro-3-[(2-hydroxy-1-methylindol-3-yl)methylideneamino]benzoate?
methyl 4-chloro-3-[(2-hydroxy-1-methylindol-3-yl)methylideneamino]benzoate has a molecular weight of 342.78 g/mol, XLogP of 4.07, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[(2-hydroxy-1-methylindol-3-yl)methylideneamino]benzoate is sourced from PubChem (CID 136935377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).