1-[5-chloro-3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]indol-1-yl]ethanone

C18H15ClN2O3 — CID 177380008

IUPAC1-[5-chloro-3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]indol-1-yl]ethanone
SMILESCOc1ccc(/N=C/c2c(O)c3cc(Cl)ccc3n2C(C)=O)cc1
InChIInChI=1S/C18H15ClN2O3/c1-11(22)21-16-8-3-12(19)9-15(16)18(23)17(21)10-20-13-4-6-14(24-2)7-5-13/h3-10,23H,1-2H3/b20-10+
InChIKeyJJDKFRXGNWBMGQ-KEBDBYFISA-N
MW342.78 g/mol
LogP4.42
Rot. Bonds3

About 1-[5-chloro-3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]indol-1-yl]ethanone

1-[5-chloro-3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]indol-1-yl]ethanone (PubChem CID 177380008) has the molecular formula C18H15ClN2O3 and a molecular weight of 342.78 g/mol. Its IUPAC name is 1-[5-chloro-3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]indol-1-yl]ethanone.

Molecular Properties

Compound Name1-[5-chloro-3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]indol-1-yl]ethanone
PubChem CID177380008
Molecular FormulaC18H15ClN2O3
Molecular Weight342.78 g/mol
Exact Mass342.08
IUPAC Name1-[5-chloro-3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]indol-1-yl]ethanone
SMILESCOc1ccc(/N=C/c2c(O)c3cc(Cl)ccc3n2C(C)=O)cc1
InChIInChI=1S/C18H15ClN2O3/c1-11(22)21-16-8-3-12(19)9-15(16)18(23)17(21)10-20-13-4-6-14(24-2)7-5-13/h3-10,23H,1-2H3/b20-10+
InChIKeyJJDKFRXGNWBMGQ-KEBDBYFISA-N
XLogP4.42
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 ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]indol-1-yl]ethanone?
The IUPAC name of 1-[5-chloro-3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]indol-1-yl]ethanone (CID 177380008) is 1-[5-chloro-3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]indol-1-yl]ethanone.
What is the SMILES notation for 1-[5-chloro-3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]indol-1-yl]ethanone?
The canonical SMILES for 1-[5-chloro-3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]indol-1-yl]ethanone is COc1ccc(/N=C/c2c(O)c3cc(Cl)ccc3n2C(C)=O)cc1.
What is the InChIKey of 1-[5-chloro-3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]indol-1-yl]ethanone?
The InChIKey is JJDKFRXGNWBMGQ-KEBDBYFISA-N. The full InChI is InChI=1S/C18H15ClN2O3/c1-11(22)21-16-8-3-12(19)9-15(16)18(23)17(21)10-20-13-4-6-14(24-2)7-5-13/h3-10,23H,1-2H3/b20-10+.
What are the key properties of 1-[5-chloro-3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]indol-1-yl]ethanone?
1-[5-chloro-3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]indol-1-yl]ethanone has a molecular weight of 342.78 g/mol, XLogP of 4.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]indol-1-yl]ethanone is sourced from PubChem (CID 177380008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).