2-[[1-ethyl-5-[(4-methylphenyl)methoxy]indol-3-yl]methylideneamino]oxyacetic acid

C21H22N2O4 — CID 76545282

IUPAC2-[[1-ethyl-5-[(4-methylphenyl)methoxy]indol-3-yl]methylideneamino]oxyacetic acid
SMILESCCn1cc(C=NOCC(=O)O)c2cc(OCc3ccc(C)cc3)ccc21
InChIInChI=1S/C21H22N2O4/c1-3-23-12-17(11-22-27-14-21(24)25)19-10-18(8-9-20(19)23)26-13-16-6-4-15(2)5-7-16/h4-12H,3,13-14H2,1-2H3,(H,24,25)
InChIKeyUKFUPLMBQZLWNJ-UHFFFAOYSA-N
MW366.42 g/mol
LogP3.98
Rot. Bonds8

About 2-[[1-ethyl-5-[(4-methylphenyl)methoxy]indol-3-yl]methylideneamino]oxyacetic acid

2-[[1-ethyl-5-[(4-methylphenyl)methoxy]indol-3-yl]methylideneamino]oxyacetic acid (PubChem CID 76545282) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is 2-[[1-ethyl-5-[(4-methylphenyl)methoxy]indol-3-yl]methylideneamino]oxyacetic acid.

Molecular Properties

Compound Name2-[[1-ethyl-5-[(4-methylphenyl)methoxy]indol-3-yl]methylideneamino]oxyacetic acid
PubChem CID76545282
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name2-[[1-ethyl-5-[(4-methylphenyl)methoxy]indol-3-yl]methylideneamino]oxyacetic acid
SMILESCCn1cc(C=NOCC(=O)O)c2cc(OCc3ccc(C)cc3)ccc21
InChIInChI=1S/C21H22N2O4/c1-3-23-12-17(11-22-27-14-21(24)25)19-10-18(8-9-20(19)23)26-13-16-6-4-15(2)5-7-16/h4-12H,3,13-14H2,1-2H3,(H,24,25)
InChIKeyUKFUPLMBQZLWNJ-UHFFFAOYSA-N
XLogP3.98
TPSA73.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 53.98
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-[[5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-ethylindol-3-yl]methylideneamino]oxyacetic acid
CID 76545274
2-[(E)-[5-[(2-chlorophenyl)methoxy]-1-ethylindol-3-yl]methylideneamino]oxyacetic acid
CID 57453337
2-[(E)-[1-benzyl-5-[(3-chlorophenyl)methoxy]indol-3-yl]methylideneamino]oxyacetic acid
CID 57453327
2-[[1-benzyl-5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]indol-3-yl]methylideneamino]oxyacetic acid
CID 76545275
2-[(E)-[5-[(3-chlorophenyl)methoxy]-1-prop-2-ynylindol-3-yl]methylideneamino]oxyacetic acid
CID 57453346
2-[(E)-[2,3-bis[(4-methylphenyl)methoxy]phenyl]methylideneamino]oxyacetic acid
CID 57453391
5-methyl-1-[(4-phenylmethoxyphenyl)methyl]indole-3-carbaldehyde
CID 155672688
2-[(1-benzyl-5-phenylmethoxyindol-2-yl)methylideneamino]oxyacetic acid
CID 91403560
(2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-6-[(4-methoxyphenyl)methoxy]-1-benzofuran-3-one
CID 35494063
2-[1-benzyl-5-[3-[3-[(4-methylphenyl)methoxy]phenoxy]propoxy]indol-3-yl]acetic acid
CID 122183538
1-ethyl-5-[(4-methylphenyl)methoxy]indole
CID 141116248
1-ethyl-5-methoxyindole-3-carbaldehyde
CID 3162229

Frequently Asked Questions

What is the IUPAC name of 2-[[1-ethyl-5-[(4-methylphenyl)methoxy]indol-3-yl]methylideneamino]oxyacetic acid?
The IUPAC name of 2-[[1-ethyl-5-[(4-methylphenyl)methoxy]indol-3-yl]methylideneamino]oxyacetic acid (CID 76545282) is 2-[[1-ethyl-5-[(4-methylphenyl)methoxy]indol-3-yl]methylideneamino]oxyacetic acid.
What is the SMILES notation for 2-[[1-ethyl-5-[(4-methylphenyl)methoxy]indol-3-yl]methylideneamino]oxyacetic acid?
The canonical SMILES for 2-[[1-ethyl-5-[(4-methylphenyl)methoxy]indol-3-yl]methylideneamino]oxyacetic acid is CCn1cc(C=NOCC(=O)O)c2cc(OCc3ccc(C)cc3)ccc21.
What is the InChIKey of 2-[[1-ethyl-5-[(4-methylphenyl)methoxy]indol-3-yl]methylideneamino]oxyacetic acid?
The InChIKey is UKFUPLMBQZLWNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-3-23-12-17(11-22-27-14-21(24)25)19-10-18(8-9-20(19)23)26-13-16-6-4-15(2)5-7-16/h4-12H,3,13-14H2,1-2H3,(H,24,25).
What are the key properties of 2-[[1-ethyl-5-[(4-methylphenyl)methoxy]indol-3-yl]methylideneamino]oxyacetic acid?
2-[[1-ethyl-5-[(4-methylphenyl)methoxy]indol-3-yl]methylideneamino]oxyacetic acid has a molecular weight of 366.42 g/mol, XLogP of 3.98, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-ethyl-5-[(4-methylphenyl)methoxy]indol-3-yl]methylideneamino]oxyacetic acid is sourced from PubChem (CID 76545282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).