4-[(2-hydroxy-6-methoxycarbonyl-1H-indol-3-yl)methylideneamino]benzoic acid

C18H14N2O5 — CID 135837755

IUPAC4-[(2-hydroxy-6-methoxycarbonyl-1H-indol-3-yl)methylideneamino]benzoic acid
SMILESCOC(=O)c1ccc2c(/C=N/c3ccc(C(=O)O)cc3)c(O)[nH]c2c1
InChIInChI=1S/C18H14N2O5/c1-25-18(24)11-4-7-13-14(16(21)20-15(13)8-11)9-19-12-5-2-10(3-6-12)17(22)23/h2-9,20-21H,1H3,(H,22,23)/b19-9+
InChIKeyIKUVYYJCGHNECQ-DJKKODMXSA-N
MW338.32 g/mol
LogP3.11
Rot. Bonds4

About 4-[(2-hydroxy-6-methoxycarbonyl-1H-indol-3-yl)methylideneamino]benzoic acid

4-[(2-hydroxy-6-methoxycarbonyl-1H-indol-3-yl)methylideneamino]benzoic acid (PubChem CID 135837755) has the molecular formula C18H14N2O5 and a molecular weight of 338.32 g/mol. Its IUPAC name is 4-[(2-hydroxy-6-methoxycarbonyl-1H-indol-3-yl)methylideneamino]benzoic acid.

Molecular Properties

Compound Name4-[(2-hydroxy-6-methoxycarbonyl-1H-indol-3-yl)methylideneamino]benzoic acid
PubChem CID135837755
Molecular FormulaC18H14N2O5
Molecular Weight338.32 g/mol
Exact Mass338.09
IUPAC Name4-[(2-hydroxy-6-methoxycarbonyl-1H-indol-3-yl)methylideneamino]benzoic acid
SMILESCOC(=O)c1ccc2c(/C=N/c3ccc(C(=O)O)cc3)c(O)[nH]c2c1
InChIInChI=1S/C18H14N2O5/c1-25-18(24)11-4-7-13-14(16(21)20-15(13)8-11)9-19-12-5-2-10(3-6-12)17(22)23/h2-9,20-21H,1H3,(H,22,23)/b19-9+
InChIKeyIKUVYYJCGHNECQ-DJKKODMXSA-N
XLogP3.11
TPSA111.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.32
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-hydroxy-3-[[4-(methylamino)phenyl]iminomethyl]-1H-indole-6-carboxylate
CID 138462659
methyl 3-[[4-[(2-aminophenyl)carbamoyl]phenyl]iminomethyl]-2-hydroxy-1H-indole-5-carboxylate
CID 135911712
N-[4-[2-hydroxy-3-[(3-hydroxy-4-methoxyphenyl)iminomethyl]-1H-indole-6-carbonyl]phenyl]acetamide
CID 135441253
methyl 3-[N-(4-fluorophenyl)-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylate
CID 135838048
ethyl 4-[(5-bromo-2-hydroxy-1H-indol-3-yl)methylideneamino]benzoate
CID 137006345
3-[(4-hydroxyphenyl)iminomethyl]-1H-indol-2-ol
CID 135433426
3-[(3-hydroxy-4-methoxyphenyl)iminomethyl]-1H-indol-2-ol
CID 135605056
1-[3-[(2-hydroxy-1H-indol-3-yl)methylideneamino]phenyl]ethanone
CID 3587554
dimethyl 5-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]benzene-1,3-dicarboxylate
CID 2289598
methyl 2-(chloromethyl)-3-formyl-1H-indole-6-carboxylate
CID 175639857
6-methyl-3-[(4-piperidin-1-ylphenyl)iminomethyl]-1H-indol-2-ol
CID 137006190
methyl 4-[(6-hydroxy-1-methyl-2,4-dioxopyrimidin-5-yl)methylideneamino]benzoate
CID 2222899

Frequently Asked Questions

What is the IUPAC name of 4-[(2-hydroxy-6-methoxycarbonyl-1H-indol-3-yl)methylideneamino]benzoic acid?
The IUPAC name of 4-[(2-hydroxy-6-methoxycarbonyl-1H-indol-3-yl)methylideneamino]benzoic acid (CID 135837755) is 4-[(2-hydroxy-6-methoxycarbonyl-1H-indol-3-yl)methylideneamino]benzoic acid.
What is the SMILES notation for 4-[(2-hydroxy-6-methoxycarbonyl-1H-indol-3-yl)methylideneamino]benzoic acid?
The canonical SMILES for 4-[(2-hydroxy-6-methoxycarbonyl-1H-indol-3-yl)methylideneamino]benzoic acid is COC(=O)c1ccc2c(/C=N/c3ccc(C(=O)O)cc3)c(O)[nH]c2c1.
What is the InChIKey of 4-[(2-hydroxy-6-methoxycarbonyl-1H-indol-3-yl)methylideneamino]benzoic acid?
The InChIKey is IKUVYYJCGHNECQ-DJKKODMXSA-N. The full InChI is InChI=1S/C18H14N2O5/c1-25-18(24)11-4-7-13-14(16(21)20-15(13)8-11)9-19-12-5-2-10(3-6-12)17(22)23/h2-9,20-21H,1H3,(H,22,23)/b19-9+.
What are the key properties of 4-[(2-hydroxy-6-methoxycarbonyl-1H-indol-3-yl)methylideneamino]benzoic acid?
4-[(2-hydroxy-6-methoxycarbonyl-1H-indol-3-yl)methylideneamino]benzoic acid has a molecular weight of 338.32 g/mol, XLogP of 3.11, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-hydroxy-6-methoxycarbonyl-1H-indol-3-yl)methylideneamino]benzoic acid is sourced from PubChem (CID 135837755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).