2-[(1-benzyl-5-phenylmethoxyindol-2-yl)methylideneamino]oxyacetic acid

C25H22N2O4 — CID 91403560

IUPAC2-[(1-benzyl-5-phenylmethoxyindol-2-yl)methylideneamino]oxyacetic acid
SMILESO=C(O)CON=Cc1cc2cc(OCc3ccccc3)ccc2n1Cc1ccccc1
InChIInChI=1S/C25H22N2O4/c28-25(29)18-31-26-15-22-13-21-14-23(30-17-20-9-5-2-6-10-20)11-12-24(21)27(22)16-19-7-3-1-4-8-19/h1-15H,16-18H2,(H,28,29)
InChIKeyFOQGFVUUMIQVPE-UHFFFAOYSA-N
MW414.46 g/mol
LogP4.70
Rot. Bonds9

About 2-[(1-benzyl-5-phenylmethoxyindol-2-yl)methylideneamino]oxyacetic acid

2-[(1-benzyl-5-phenylmethoxyindol-2-yl)methylideneamino]oxyacetic acid (PubChem CID 91403560) has the molecular formula C25H22N2O4 and a molecular weight of 414.46 g/mol. Its IUPAC name is 2-[(1-benzyl-5-phenylmethoxyindol-2-yl)methylideneamino]oxyacetic acid.

Molecular Properties

Compound Name2-[(1-benzyl-5-phenylmethoxyindol-2-yl)methylideneamino]oxyacetic acid
PubChem CID91403560
Molecular FormulaC25H22N2O4
Molecular Weight414.46 g/mol
Exact Mass414.16
IUPAC Name2-[(1-benzyl-5-phenylmethoxyindol-2-yl)methylideneamino]oxyacetic acid
SMILESO=C(O)CON=Cc1cc2cc(OCc3ccccc3)ccc2n1Cc1ccccc1
InChIInChI=1S/C25H22N2O4/c28-25(29)18-31-26-15-22-13-21-14-23(30-17-20-9-5-2-6-10-20)11-12-24(21)27(22)16-19-7-3-1-4-8-19/h1-15H,16-18H2,(H,28,29)
InChIKeyFOQGFVUUMIQVPE-UHFFFAOYSA-N
XLogP4.70
TPSA73.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 54.70
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

3-[1-(naphthalen-2-ylmethyl)-5-phenylmethoxyindol-2-yl]prop-2-enoic acid
CID 70032868
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
[1-[(4-methylphenyl)methyl]-5-phenylmethoxyindol-2-yl] propanoate
CID 174491603
1-benzyl-2-ethenyl-5-methoxyindole
CID 139256269
ethyl (E)-3-[1-(2-hydroxyethyl)-5-phenylmethoxyindol-2-yl]prop-2-enoate
CID 66853707
2-[(E)-[5-[(3-chlorophenyl)methoxy]-1-prop-2-ynylindol-3-yl]methylideneamino]oxyacetic acid
CID 57453346
2-[1-[(4-chlorophenyl)methyl]-2-methyl-5-phenylmethoxyindol-3-yl]acetic acid
CID 19935726
(5E)-5-[[1-(naphthalen-2-ylmethyl)-5-phenylmethoxyindol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 10368305
2-(2-ethenyl-4-phenylmethoxyphenoxy)acetic acid
CID 22261154
2-[[1-ethyl-5-[(4-methylphenyl)methoxy]indol-3-yl]methylideneamino]oxyacetic acid
CID 76545282
2-[[3-[3-[(3-chlorophenyl)methoxy]phenyl]phenyl]methylideneamino]oxyacetic acid
CID 91584716

Frequently Asked Questions

What is the IUPAC name of 2-[(1-benzyl-5-phenylmethoxyindol-2-yl)methylideneamino]oxyacetic acid?
The IUPAC name of 2-[(1-benzyl-5-phenylmethoxyindol-2-yl)methylideneamino]oxyacetic acid (CID 91403560) is 2-[(1-benzyl-5-phenylmethoxyindol-2-yl)methylideneamino]oxyacetic acid.
What is the SMILES notation for 2-[(1-benzyl-5-phenylmethoxyindol-2-yl)methylideneamino]oxyacetic acid?
The canonical SMILES for 2-[(1-benzyl-5-phenylmethoxyindol-2-yl)methylideneamino]oxyacetic acid is O=C(O)CON=Cc1cc2cc(OCc3ccccc3)ccc2n1Cc1ccccc1.
What is the InChIKey of 2-[(1-benzyl-5-phenylmethoxyindol-2-yl)methylideneamino]oxyacetic acid?
The InChIKey is FOQGFVUUMIQVPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O4/c28-25(29)18-31-26-15-22-13-21-14-23(30-17-20-9-5-2-6-10-20)11-12-24(21)27(22)16-19-7-3-1-4-8-19/h1-15H,16-18H2,(H,28,29).
What are the key properties of 2-[(1-benzyl-5-phenylmethoxyindol-2-yl)methylideneamino]oxyacetic acid?
2-[(1-benzyl-5-phenylmethoxyindol-2-yl)methylideneamino]oxyacetic acid has a molecular weight of 414.46 g/mol, XLogP of 4.70, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-benzyl-5-phenylmethoxyindol-2-yl)methylideneamino]oxyacetic acid is sourced from PubChem (CID 91403560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).