4-[formyl(1H-indol-3-yl)amino]oxy-4-oxobutanoic acid

C13H12N2O5 — CID 174841220

IUPAC4-[formyl(1H-indol-3-yl)amino]oxy-4-oxobutanoic acid
SMILESO=CN(OC(=O)CCC(=O)O)c1c[nH]c2ccccc12
InChIInChI=1S/C13H12N2O5/c16-8-15(20-13(19)6-5-12(17)18)11-7-14-10-4-2-1-3-9(10)11/h1-4,7-8,14H,5-6H2,(H,17,18)
InChIKeyHAEBPMAZTUGDRB-UHFFFAOYSA-N
MW276.25 g/mol
LogP1.45
Rot. Bonds6

About 4-[formyl(1H-indol-3-yl)amino]oxy-4-oxobutanoic acid

4-[formyl(1H-indol-3-yl)amino]oxy-4-oxobutanoic acid (PubChem CID 174841220) has the molecular formula C13H12N2O5 and a molecular weight of 276.25 g/mol. Its IUPAC name is 4-[formyl(1H-indol-3-yl)amino]oxy-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[formyl(1H-indol-3-yl)amino]oxy-4-oxobutanoic acid
PubChem CID174841220
Molecular FormulaC13H12N2O5
Molecular Weight276.25 g/mol
Exact Mass276.07
IUPAC Name4-[formyl(1H-indol-3-yl)amino]oxy-4-oxobutanoic acid
SMILESO=CN(OC(=O)CCC(=O)O)c1c[nH]c2ccccc12
InChIInChI=1S/C13H12N2O5/c16-8-15(20-13(19)6-5-12(17)18)11-7-14-10-4-2-1-3-9(10)11/h1-4,7-8,14H,5-6H2,(H,17,18)
InChIKeyHAEBPMAZTUGDRB-UHFFFAOYSA-N
XLogP1.45
TPSA99.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[1H-indol-3-yl(methyl)amino]pentanoic acid
CID 115218967
N-(1H-indol-3-yl)-N-sulfanylformamide
CID 174315723
1,1-bis(1H-indol-3-yl)urea
CID 57486091
3-[1H-indol-3-yl(methyl)amino]-3-methylbutanoic acid
CID 117042352
butanedioic acid;bis(N-[2-(1H-indol-3-yl)ethyl]-N-propan-2-ylpropan-2-amine)
CID 175918021
4-amino-5-(1H-indol-3-yl)pentanoic acid
CID 53414125
disodium;hydride;4-(1H-indol-3-yl)butanoic acid
CID 174726095
1H-indol-3-ol;octadecanoic acid
CID 22916327
3-(1H-indol-3-yl)-2-(3-sulfanylpropanoyloxy)propanoic acid
CID 88675022
2-(ethylamino)-N-(1H-indol-3-yl)-N-methylacetamide
CID 115157790
4-amino-4-(1H-indol-3-yl)butanoic acid
CID 82614837
8,8-bis(1H-indol-3-yl)octanoic acid
CID 66986806

Frequently Asked Questions

What is the IUPAC name of 4-[formyl(1H-indol-3-yl)amino]oxy-4-oxobutanoic acid?
The IUPAC name of 4-[formyl(1H-indol-3-yl)amino]oxy-4-oxobutanoic acid (CID 174841220) is 4-[formyl(1H-indol-3-yl)amino]oxy-4-oxobutanoic acid.
What is the SMILES notation for 4-[formyl(1H-indol-3-yl)amino]oxy-4-oxobutanoic acid?
The canonical SMILES for 4-[formyl(1H-indol-3-yl)amino]oxy-4-oxobutanoic acid is O=CN(OC(=O)CCC(=O)O)c1c[nH]c2ccccc12.
What is the InChIKey of 4-[formyl(1H-indol-3-yl)amino]oxy-4-oxobutanoic acid?
The InChIKey is HAEBPMAZTUGDRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O5/c16-8-15(20-13(19)6-5-12(17)18)11-7-14-10-4-2-1-3-9(10)11/h1-4,7-8,14H,5-6H2,(H,17,18).
What are the key properties of 4-[formyl(1H-indol-3-yl)amino]oxy-4-oxobutanoic acid?
4-[formyl(1H-indol-3-yl)amino]oxy-4-oxobutanoic acid has a molecular weight of 276.25 g/mol, XLogP of 1.45, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[formyl(1H-indol-3-yl)amino]oxy-4-oxobutanoic acid is sourced from PubChem (CID 174841220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).