3-(1H-indol-5-yl)-3-oxopropanoic acid

C11H9NO3 — CID 170886874

IUPAC3-(1H-indol-5-yl)-3-oxopropanoic acid
SMILESO=C(O)CC(=O)c1ccc2[nH]ccc2c1
InChIInChI=1S/C11H9NO3/c13-10(6-11(14)15)8-1-2-9-7(5-8)3-4-12-9/h1-5,12H,6H2,(H,14,15)
InChIKeyGWIBJOGSJKOHIW-UHFFFAOYSA-N
MW203.20 g/mol
LogP1.83
Rot. Bonds3

About 3-(1H-indol-5-yl)-3-oxopropanoic acid

3-(1H-indol-5-yl)-3-oxopropanoic acid (PubChem CID 170886874) has the molecular formula C11H9NO3 and a molecular weight of 203.20 g/mol. Its IUPAC name is 3-(1H-indol-5-yl)-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(1H-indol-5-yl)-3-oxopropanoic acid
PubChem CID170886874
Molecular FormulaC11H9NO3
Molecular Weight203.20 g/mol
Exact Mass203.06
IUPAC Name3-(1H-indol-5-yl)-3-oxopropanoic acid
SMILESO=C(O)CC(=O)c1ccc2[nH]ccc2c1
InChIInChI=1S/C11H9NO3/c13-10(6-11(14)15)8-1-2-9-7(5-8)3-4-12-9/h1-5,12H,6H2,(H,14,15)
InChIKeyGWIBJOGSJKOHIW-UHFFFAOYSA-N
XLogP1.83
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.20
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(cyclopropylamino)-1-(1H-indol-5-yl)ethanone
CID 76849912
1-(1H-indol-5-yl)-4-methylpentan-1-one
CID 10976846
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-1H-indole-5-carboxamide
CID 107846667
1-(1H-indol-5-yl)-4-[4-(trifluoromethyl)phenyl]butane-1,4-dione
CID 90363615
2-[4-(1H-indole-5-carbonylamino)piperidin-1-yl]acetic acid
CID 121494840
4-[(1H-indole-5-carbonylamino)methyl]benzoic acid
CID 141342691
N-(1H-indol-5-yl)-3-oxo-3-phenylpropanamide
CID 110473206
N-(1-amino-2-methylpropan-2-yl)-1H-indole-5-carboxamide
CID 55231181
N-prop-2-ynyl-1H-indole-5-carboxamide
CID 63717307
3-[4-(1H-indole-5-carbonylamino)phenyl]propanoic acid
CID 75495645
N-(2-ethyl-2-methylsulfanylbutyl)-1H-indole-5-carboxamide
CID 103709321
2-[cyclopentyl(1H-indole-5-carbonyl)amino]acetic acid
CID 63748053

Frequently Asked Questions

What is the IUPAC name of 3-(1H-indol-5-yl)-3-oxopropanoic acid?
The IUPAC name of 3-(1H-indol-5-yl)-3-oxopropanoic acid (CID 170886874) is 3-(1H-indol-5-yl)-3-oxopropanoic acid.
What is the SMILES notation for 3-(1H-indol-5-yl)-3-oxopropanoic acid?
The canonical SMILES for 3-(1H-indol-5-yl)-3-oxopropanoic acid is O=C(O)CC(=O)c1ccc2[nH]ccc2c1.
What is the InChIKey of 3-(1H-indol-5-yl)-3-oxopropanoic acid?
The InChIKey is GWIBJOGSJKOHIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO3/c13-10(6-11(14)15)8-1-2-9-7(5-8)3-4-12-9/h1-5,12H,6H2,(H,14,15).
What are the key properties of 3-(1H-indol-5-yl)-3-oxopropanoic acid?
3-(1H-indol-5-yl)-3-oxopropanoic acid has a molecular weight of 203.20 g/mol, XLogP of 1.83, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-indol-5-yl)-3-oxopropanoic acid is sourced from PubChem (CID 170886874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).