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

C25H21ClN2O4 — CID 57453327

IUPAC2-[(E)-[1-benzyl-5-[(3-chlorophenyl)methoxy]indol-3-yl]methylideneamino]oxyacetic acid
SMILESO=C(O)CO/N=C/c1cn(Cc2ccccc2)c2ccc(OCc3cccc(Cl)c3)cc12
InChIInChI=1S/C25H21ClN2O4/c26-21-8-4-7-19(11-21)16-31-22-9-10-24-23(12-22)20(13-27-32-17-25(29)30)15-28(24)14-18-5-2-1-3-6-18/h1-13,15H,14,16-17H2,(H,29,30)/b27-13+
InChIKeyGXEDIEVWWCJODA-UVHMKAGCSA-N
MW448.91 g/mol
LogP5.36
Rot. Bonds9

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

2-[(E)-[1-benzyl-5-[(3-chlorophenyl)methoxy]indol-3-yl]methylideneamino]oxyacetic acid (PubChem CID 57453327) has the molecular formula C25H21ClN2O4 and a molecular weight of 448.91 g/mol. Its IUPAC name is 2-[(E)-[1-benzyl-5-[(3-chlorophenyl)methoxy]indol-3-yl]methylideneamino]oxyacetic acid.

Molecular Properties

Compound Name2-[(E)-[1-benzyl-5-[(3-chlorophenyl)methoxy]indol-3-yl]methylideneamino]oxyacetic acid
PubChem CID57453327
Molecular FormulaC25H21ClN2O4
Molecular Weight448.91 g/mol
Exact Mass448.12
IUPAC Name2-[(E)-[1-benzyl-5-[(3-chlorophenyl)methoxy]indol-3-yl]methylideneamino]oxyacetic acid
SMILESO=C(O)CO/N=C/c1cn(Cc2ccccc2)c2ccc(OCc3cccc(Cl)c3)cc12
InChIInChI=1S/C25H21ClN2O4/c26-21-8-4-7-19(11-21)16-31-22-9-10-24-23(12-22)20(13-27-32-17-25(29)30)15-28(24)14-18-5-2-1-3-6-18/h1-13,15H,14,16-17H2,(H,29,30)/b27-13+
InChIKeyGXEDIEVWWCJODA-UVHMKAGCSA-N
XLogP5.36
TPSA73.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.91
LogP ≤ 55.36
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-[(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-[(E)-[5-[(2-chlorophenyl)methoxy]-1-ethylindol-3-yl]methylideneamino]oxyacetic acid
CID 57453337
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-[[3-[3-[(3-chlorophenyl)methoxy]phenyl]phenyl]methylideneamino]oxyacetic acid
CID 91584716
2-[(E)-[4-[3-[(3-chlorophenyl)methoxy]phenyl]phenyl]methylideneamino]oxyacetic acid
CID 87480824
2-[(1-benzyl-5-phenylmethoxyindol-2-yl)methylideneamino]oxyacetic acid
CID 91403560
2-[4-[[3-(naphthalene-1-carbonyl)-5-phenylmethoxyindol-1-yl]methyl]phenyl]acetic acid
CID 10346756
5-methyl-1-[(4-phenylmethoxyphenyl)methyl]indole-3-carbaldehyde
CID 155672688
2-[[3-[4-[(4-chlorophenyl)methoxy]phenyl]phenyl]methylideneamino]oxyacetic acid
CID 91371607
N-[(Z)-(1-benzylindol-3-yl)methylideneamino]-2-(4-chlorophenoxy)acetamide
CID 5458107

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[1-benzyl-5-[(3-chlorophenyl)methoxy]indol-3-yl]methylideneamino]oxyacetic acid?
The IUPAC name of 2-[(E)-[1-benzyl-5-[(3-chlorophenyl)methoxy]indol-3-yl]methylideneamino]oxyacetic acid (CID 57453327) is 2-[(E)-[1-benzyl-5-[(3-chlorophenyl)methoxy]indol-3-yl]methylideneamino]oxyacetic acid.
What is the SMILES notation for 2-[(E)-[1-benzyl-5-[(3-chlorophenyl)methoxy]indol-3-yl]methylideneamino]oxyacetic acid?
The canonical SMILES for 2-[(E)-[1-benzyl-5-[(3-chlorophenyl)methoxy]indol-3-yl]methylideneamino]oxyacetic acid is O=C(O)CO/N=C/c1cn(Cc2ccccc2)c2ccc(OCc3cccc(Cl)c3)cc12.
What is the InChIKey of 2-[(E)-[1-benzyl-5-[(3-chlorophenyl)methoxy]indol-3-yl]methylideneamino]oxyacetic acid?
The InChIKey is GXEDIEVWWCJODA-UVHMKAGCSA-N. The full InChI is InChI=1S/C25H21ClN2O4/c26-21-8-4-7-19(11-21)16-31-22-9-10-24-23(12-22)20(13-27-32-17-25(29)30)15-28(24)14-18-5-2-1-3-6-18/h1-13,15H,14,16-17H2,(H,29,30)/b27-13+.
What are the key properties of 2-[(E)-[1-benzyl-5-[(3-chlorophenyl)methoxy]indol-3-yl]methylideneamino]oxyacetic acid?
2-[(E)-[1-benzyl-5-[(3-chlorophenyl)methoxy]indol-3-yl]methylideneamino]oxyacetic acid has a molecular weight of 448.91 g/mol, XLogP of 5.36, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[1-benzyl-5-[(3-chlorophenyl)methoxy]indol-3-yl]methylideneamino]oxyacetic acid is sourced from PubChem (CID 57453327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).