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

C21H17ClN2O4 — CID 57453346

IUPAC2-[(E)-[5-[(3-chlorophenyl)methoxy]-1-prop-2-ynylindol-3-yl]methylideneamino]oxyacetic acid
SMILESC#CCn1cc(/C=N/OCC(=O)O)c2cc(OCc3cccc(Cl)c3)ccc21
InChIInChI=1S/C21H17ClN2O4/c1-2-8-24-12-16(11-23-28-14-21(25)26)19-10-18(6-7-20(19)24)27-13-15-4-3-5-17(22)9-15/h1,3-7,9-12H,8,13-14H2,(H,25,26)/b23-11+
InChIKeyBEROPSKDHFIXLT-FOKLQQMPSA-N
MW396.83 g/mol
LogP3.94
Rot. Bonds8

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

2-[(E)-[5-[(3-chlorophenyl)methoxy]-1-prop-2-ynylindol-3-yl]methylideneamino]oxyacetic acid (PubChem CID 57453346) has the molecular formula C21H17ClN2O4 and a molecular weight of 396.83 g/mol. Its IUPAC name is 2-[(E)-[5-[(3-chlorophenyl)methoxy]-1-prop-2-ynylindol-3-yl]methylideneamino]oxyacetic acid.

Molecular Properties

Compound Name2-[(E)-[5-[(3-chlorophenyl)methoxy]-1-prop-2-ynylindol-3-yl]methylideneamino]oxyacetic acid
PubChem CID57453346
Molecular FormulaC21H17ClN2O4
Molecular Weight396.83 g/mol
Exact Mass396.09
IUPAC Name2-[(E)-[5-[(3-chlorophenyl)methoxy]-1-prop-2-ynylindol-3-yl]methylideneamino]oxyacetic acid
SMILESC#CCn1cc(/C=N/OCC(=O)O)c2cc(OCc3cccc(Cl)c3)ccc21
InChIInChI=1S/C21H17ClN2O4/c1-2-8-24-12-16(11-23-28-14-21(25)26)19-10-18(6-7-20(19)24)27-13-15-4-3-5-17(22)9-15/h1,3-7,9-12H,8,13-14H2,(H,25,26)/b23-11+
InChIKeyBEROPSKDHFIXLT-FOKLQQMPSA-N
XLogP3.94
TPSA73.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.83
LogP ≤ 53.94
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[(E)-[5-[(3-chlorophenyl)methoxy]-1-prop-2-ynylindol-3-yl]methylideneamino]oxyacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(E)-[1-benzyl-5-[(3-chlorophenyl)methoxy]indol-3-yl]methylideneamino]oxyacetic acid
CID 57453327
2-[(E)-[5-[(2-chlorophenyl)methoxy]-1-ethylindol-3-yl]methylideneamino]oxyacetic acid
CID 57453337
2-[[1-benzyl-5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]indol-3-yl]methylideneamino]oxyacetic acid
CID 76545275
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-[[3-[4-[(4-chlorophenyl)methoxy]phenyl]phenyl]methylideneamino]oxyacetic acid
CID 91371607
2-[[2-[3-(naphthalen-2-ylmethoxy)phenyl]phenyl]methylideneamino]oxyacetic acid
CID 91032678
2-[[3-[3-(3-chlorophenoxy)prop-1-ynyl]phenyl]methylideneamino]oxyacetic acid
CID 76545370
3-[4-[(3-chlorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 2763529

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[5-[(3-chlorophenyl)methoxy]-1-prop-2-ynylindol-3-yl]methylideneamino]oxyacetic acid?
The IUPAC name of 2-[(E)-[5-[(3-chlorophenyl)methoxy]-1-prop-2-ynylindol-3-yl]methylideneamino]oxyacetic acid (CID 57453346) is 2-[(E)-[5-[(3-chlorophenyl)methoxy]-1-prop-2-ynylindol-3-yl]methylideneamino]oxyacetic acid.
What is the SMILES notation for 2-[(E)-[5-[(3-chlorophenyl)methoxy]-1-prop-2-ynylindol-3-yl]methylideneamino]oxyacetic acid?
The canonical SMILES for 2-[(E)-[5-[(3-chlorophenyl)methoxy]-1-prop-2-ynylindol-3-yl]methylideneamino]oxyacetic acid is C#CCn1cc(/C=N/OCC(=O)O)c2cc(OCc3cccc(Cl)c3)ccc21.
What is the InChIKey of 2-[(E)-[5-[(3-chlorophenyl)methoxy]-1-prop-2-ynylindol-3-yl]methylideneamino]oxyacetic acid?
The InChIKey is BEROPSKDHFIXLT-FOKLQQMPSA-N. The full InChI is InChI=1S/C21H17ClN2O4/c1-2-8-24-12-16(11-23-28-14-21(25)26)19-10-18(6-7-20(19)24)27-13-15-4-3-5-17(22)9-15/h1,3-7,9-12H,8,13-14H2,(H,25,26)/b23-11+.
What are the key properties of 2-[(E)-[5-[(3-chlorophenyl)methoxy]-1-prop-2-ynylindol-3-yl]methylideneamino]oxyacetic acid?
2-[(E)-[5-[(3-chlorophenyl)methoxy]-1-prop-2-ynylindol-3-yl]methylideneamino]oxyacetic acid has a molecular weight of 396.83 g/mol, XLogP of 3.94, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[5-[(3-chlorophenyl)methoxy]-1-prop-2-ynylindol-3-yl]methylideneamino]oxyacetic acid is sourced from PubChem (CID 57453346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).