2-[(E)-[5-[(2-chlorophenyl)methoxy]-1-ethylindol-3-yl]methylideneamino]oxyacetic acid

C20H19ClN2O4 — CID 57453337

IUPAC2-[(E)-[5-[(2-chlorophenyl)methoxy]-1-ethylindol-3-yl]methylideneamino]oxyacetic acid
SMILESCCn1cc(/C=N/OCC(=O)O)c2cc(OCc3ccccc3Cl)ccc21
InChIInChI=1S/C20H19ClN2O4/c1-2-23-11-15(10-22-27-13-20(24)25)17-9-16(7-8-19(17)23)26-12-14-5-3-4-6-18(14)21/h3-11H,2,12-13H2,1H3,(H,24,25)/b22-10+
InChIKeyVBDOYHTYJUPBFE-LSHDLFTRSA-N
MW386.84 g/mol
LogP4.33
Rot. Bonds8

About 2-[(E)-[5-[(2-chlorophenyl)methoxy]-1-ethylindol-3-yl]methylideneamino]oxyacetic acid

2-[(E)-[5-[(2-chlorophenyl)methoxy]-1-ethylindol-3-yl]methylideneamino]oxyacetic acid (PubChem CID 57453337) has the molecular formula C20H19ClN2O4 and a molecular weight of 386.84 g/mol. Its IUPAC name is 2-[(E)-[5-[(2-chlorophenyl)methoxy]-1-ethylindol-3-yl]methylideneamino]oxyacetic acid.

Molecular Properties

Compound Name2-[(E)-[5-[(2-chlorophenyl)methoxy]-1-ethylindol-3-yl]methylideneamino]oxyacetic acid
PubChem CID57453337
Molecular FormulaC20H19ClN2O4
Molecular Weight386.84 g/mol
Exact Mass386.10
IUPAC Name2-[(E)-[5-[(2-chlorophenyl)methoxy]-1-ethylindol-3-yl]methylideneamino]oxyacetic acid
SMILESCCn1cc(/C=N/OCC(=O)O)c2cc(OCc3ccccc3Cl)ccc21
InChIInChI=1S/C20H19ClN2O4/c1-2-23-11-15(10-22-27-13-20(24)25)17-9-16(7-8-19(17)23)26-12-14-5-3-4-6-18(14)21/h3-11H,2,12-13H2,1H3,(H,24,25)/b22-10+
InChIKeyVBDOYHTYJUPBFE-LSHDLFTRSA-N
XLogP4.33
TPSA73.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.84
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[1-ethyl-5-[(4-methylphenyl)methoxy]indol-3-yl]methylideneamino]oxyacetic acid
CID 76545282
2-[[5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-ethylindol-3-yl]methylideneamino]oxyacetic acid
CID 76545274
2-[(E)-[1-benzyl-5-[(3-chlorophenyl)methoxy]indol-3-yl]methylideneamino]oxyacetic acid
CID 57453327
2-[(E)-[5-[(3-chlorophenyl)methoxy]-1-prop-2-ynylindol-3-yl]methylideneamino]oxyacetic acid
CID 57453346
2-[[1-benzyl-5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]indol-3-yl]methylideneamino]oxyacetic acid
CID 76545275
2-[(1-benzyl-5-phenylmethoxyindol-2-yl)methylideneamino]oxyacetic acid
CID 91403560
2-[[2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]oxy-N-phenylacetamide
CID 3948136
4-[(2-chlorophenyl)methoxy]-2-hydroxybenzoic acid
CID 91679064
2-[(E)-(1-ethylpyrrol-2-yl)methylideneamino]oxyacetic acid
CID 66442858
(2Z)-6-[(2-chlorophenyl)methoxy]-2-[(1-ethylindol-3-yl)methylidene]-7-methyl-1-benzofuran-3-one
CID 35494048
N-[[3-[(2-chlorophenyl)methoxy]phenyl]methylidene]hydroxylamine
CID 20987989
N-[(E)-[3-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]methanamine
CID 110340663

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[5-[(2-chlorophenyl)methoxy]-1-ethylindol-3-yl]methylideneamino]oxyacetic acid?
The IUPAC name of 2-[(E)-[5-[(2-chlorophenyl)methoxy]-1-ethylindol-3-yl]methylideneamino]oxyacetic acid (CID 57453337) is 2-[(E)-[5-[(2-chlorophenyl)methoxy]-1-ethylindol-3-yl]methylideneamino]oxyacetic acid.
What is the SMILES notation for 2-[(E)-[5-[(2-chlorophenyl)methoxy]-1-ethylindol-3-yl]methylideneamino]oxyacetic acid?
The canonical SMILES for 2-[(E)-[5-[(2-chlorophenyl)methoxy]-1-ethylindol-3-yl]methylideneamino]oxyacetic acid is CCn1cc(/C=N/OCC(=O)O)c2cc(OCc3ccccc3Cl)ccc21.
What is the InChIKey of 2-[(E)-[5-[(2-chlorophenyl)methoxy]-1-ethylindol-3-yl]methylideneamino]oxyacetic acid?
The InChIKey is VBDOYHTYJUPBFE-LSHDLFTRSA-N. The full InChI is InChI=1S/C20H19ClN2O4/c1-2-23-11-15(10-22-27-13-20(24)25)17-9-16(7-8-19(17)23)26-12-14-5-3-4-6-18(14)21/h3-11H,2,12-13H2,1H3,(H,24,25)/b22-10+.
What are the key properties of 2-[(E)-[5-[(2-chlorophenyl)methoxy]-1-ethylindol-3-yl]methylideneamino]oxyacetic acid?
2-[(E)-[5-[(2-chlorophenyl)methoxy]-1-ethylindol-3-yl]methylideneamino]oxyacetic acid has a molecular weight of 386.84 g/mol, XLogP of 4.33, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[5-[(2-chlorophenyl)methoxy]-1-ethylindol-3-yl]methylideneamino]oxyacetic acid is sourced from PubChem (CID 57453337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).