methyl 2-[(5-chloro-2-hydroxy-1H-indol-3-yl)methylideneamino]benzoate

C17H13ClN2O3 — CID 136996242

IUPACmethyl 2-[(5-chloro-2-hydroxy-1H-indol-3-yl)methylideneamino]benzoate
SMILESCOC(=O)c1ccccc1/N=C/c1c(O)[nH]c2ccc(Cl)cc12
InChIInChI=1S/C17H13ClN2O3/c1-23-17(22)11-4-2-3-5-14(11)19-9-13-12-8-10(18)6-7-15(12)20-16(13)21/h2-9,20-21H,1H3/b19-9+
InChIKeyPQWBSQMQDNVEQB-DJKKODMXSA-N
MW328.76 g/mol
LogP4.06
Rot. Bonds3

About methyl 2-[(5-chloro-2-hydroxy-1H-indol-3-yl)methylideneamino]benzoate

methyl 2-[(5-chloro-2-hydroxy-1H-indol-3-yl)methylideneamino]benzoate (PubChem CID 136996242) has the molecular formula C17H13ClN2O3 and a molecular weight of 328.76 g/mol. Its IUPAC name is methyl 2-[(5-chloro-2-hydroxy-1H-indol-3-yl)methylideneamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[(5-chloro-2-hydroxy-1H-indol-3-yl)methylideneamino]benzoate
PubChem CID136996242
Molecular FormulaC17H13ClN2O3
Molecular Weight328.76 g/mol
Exact Mass328.06
IUPAC Namemethyl 2-[(5-chloro-2-hydroxy-1H-indol-3-yl)methylideneamino]benzoate
SMILESCOC(=O)c1ccccc1/N=C/c1c(O)[nH]c2ccc(Cl)cc12
InChIInChI=1S/C17H13ClN2O3/c1-23-17(22)11-4-2-3-5-14(11)19-9-13-12-8-10(18)6-7-15(12)20-16(13)21/h2-9,20-21H,1H3/b19-9+
InChIKeyPQWBSQMQDNVEQB-DJKKODMXSA-N
XLogP4.06
TPSA74.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.76
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-3-[(3,5-dimethoxyphenyl)iminomethyl]-1H-indol-2-ol
CID 135605392
5-chloro-3-[(4-methoxyphenyl)iminomethyl]-1H-indol-2-ol
CID 135481823
methyl 2-[(10-hydroxyphenanthren-9-yl)methylideneamino]benzoate
CID 135613003
3-[(5-chloro-2-methoxyphenyl)iminomethyl]-5-methyl-1H-indol-2-ol
CID 136996523
5-methoxy-3-[(2-methoxyphenyl)iminomethyl]-1H-indol-2-ol
CID 136996373
methyl 2-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methylideneamino]benzoate
CID 137068992
6-chloro-3-[(3-chloro-2-methylphenyl)iminomethyl]-1H-indol-2-ol
CID 137006440
5-chloro-3-[[4-(hydroxymethyl)phenyl]iminomethyl]-1H-indol-2-ol
CID 135482145
methyl 3-[[4-[(2-aminophenyl)carbamoyl]phenyl]iminomethyl]-2-hydroxy-1H-indole-5-carboxylate
CID 135911712
methyl 2-[(4-hydroxy-2-oxochromen-3-yl)methylideneamino]benzoate
CID 135485025
5-bromo-3-[(2-bromophenyl)iminomethyl]-1H-indol-2-ol
CID 137006340
3-[(2,3-dichlorophenyl)iminomethyl]-5-fluoro-1H-indol-2-ol
CID 136996138

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-chloro-2-hydroxy-1H-indol-3-yl)methylideneamino]benzoate?
The IUPAC name of methyl 2-[(5-chloro-2-hydroxy-1H-indol-3-yl)methylideneamino]benzoate (CID 136996242) is methyl 2-[(5-chloro-2-hydroxy-1H-indol-3-yl)methylideneamino]benzoate.
What is the SMILES notation for methyl 2-[(5-chloro-2-hydroxy-1H-indol-3-yl)methylideneamino]benzoate?
The canonical SMILES for methyl 2-[(5-chloro-2-hydroxy-1H-indol-3-yl)methylideneamino]benzoate is COC(=O)c1ccccc1/N=C/c1c(O)[nH]c2ccc(Cl)cc12.
What is the InChIKey of methyl 2-[(5-chloro-2-hydroxy-1H-indol-3-yl)methylideneamino]benzoate?
The InChIKey is PQWBSQMQDNVEQB-DJKKODMXSA-N. The full InChI is InChI=1S/C17H13ClN2O3/c1-23-17(22)11-4-2-3-5-14(11)19-9-13-12-8-10(18)6-7-15(12)20-16(13)21/h2-9,20-21H,1H3/b19-9+.
What are the key properties of methyl 2-[(5-chloro-2-hydroxy-1H-indol-3-yl)methylideneamino]benzoate?
methyl 2-[(5-chloro-2-hydroxy-1H-indol-3-yl)methylideneamino]benzoate has a molecular weight of 328.76 g/mol, XLogP of 4.06, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-chloro-2-hydroxy-1H-indol-3-yl)methylideneamino]benzoate is sourced from PubChem (CID 136996242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).