ethane;2-(1-methylindol-3-yl)-2-oxoacetic acid

C13H15NO3 — CID 91016552

IUPACethane;2-(1-methylindol-3-yl)-2-oxoacetic acid
SMILESCC.Cn1cc(C(=O)C(=O)O)c2ccccc21
InChIInChI=1S/C11H9NO3.C2H6/c1-12-6-8(10(13)11(14)15)7-4-2-3-5-9(7)12;1-2/h2-6H,1H3,(H,14,15);1-2H3
InChIKeyDAHJNOKYHDIFNM-UHFFFAOYSA-N
MW233.27 g/mol
LogP2.47
Rot. Bonds2

About ethane;2-(1-methylindol-3-yl)-2-oxoacetic acid

ethane;2-(1-methylindol-3-yl)-2-oxoacetic acid (PubChem CID 91016552) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is ethane;2-(1-methylindol-3-yl)-2-oxoacetic acid.

Molecular Properties

Compound Nameethane;2-(1-methylindol-3-yl)-2-oxoacetic acid
PubChem CID91016552
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Nameethane;2-(1-methylindol-3-yl)-2-oxoacetic acid
SMILESCC.Cn1cc(C(=O)C(=O)O)c2ccccc21
InChIInChI=1S/C11H9NO3.C2H6/c1-12-6-8(10(13)11(14)15)7-4-2-3-5-9(7)12;1-2/h2-6H,1H3,(H,14,15);1-2H3
InChIKeyDAHJNOKYHDIFNM-UHFFFAOYSA-N
XLogP2.47
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-(1-methylindol-3-yl)-2-oxoacetamide
CID 594179
1-(1-methylindol-3-yl)-3-phenylpropane-1,2-dione
CID 153181750
1-methylindole-3-carbothioic S-acid
CID 116918837
1-methyl-N-phenylindole-3-carboxamide
CID 9038340
2,2-dimethyl-3-(1-methylindol-3-yl)-3-oxopropanoic acid
CID 116918097
N'-methyl-2-(1-methylindol-3-yl)-2-oxo-N'-phenylacetohydrazide
CID 10542762
chloro 1-methylindole-3-carboxylate
CID 69132264
2-(1-methyl-4-oxoquinolin-3-yl)prop-2-enoic acid
CID 70512999
2-(1-methylindol-3-yl)-2-oxo-N-(2-phenylethyl)acetamide
CID 4918878
2-(1-methylindol-3-yl)-2-oxo-N-propylacetamide
CID 113207654
1-(1-methylindole-3-carbonyl)cyclopropane-1-carboxylic acid
CID 116920986
2-[carboxymethyl-(1-methylindole-3-carbonyl)amino]acetic acid
CID 63650839

Frequently Asked Questions

What is the IUPAC name of ethane;2-(1-methylindol-3-yl)-2-oxoacetic acid?
The IUPAC name of ethane;2-(1-methylindol-3-yl)-2-oxoacetic acid (CID 91016552) is ethane;2-(1-methylindol-3-yl)-2-oxoacetic acid.
What is the SMILES notation for ethane;2-(1-methylindol-3-yl)-2-oxoacetic acid?
The canonical SMILES for ethane;2-(1-methylindol-3-yl)-2-oxoacetic acid is CC.Cn1cc(C(=O)C(=O)O)c2ccccc21.
What is the InChIKey of ethane;2-(1-methylindol-3-yl)-2-oxoacetic acid?
The InChIKey is DAHJNOKYHDIFNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO3.C2H6/c1-12-6-8(10(13)11(14)15)7-4-2-3-5-9(7)12;1-2/h2-6H,1H3,(H,14,15);1-2H3.
What are the key properties of ethane;2-(1-methylindol-3-yl)-2-oxoacetic acid?
ethane;2-(1-methylindol-3-yl)-2-oxoacetic acid has a molecular weight of 233.27 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-(1-methylindol-3-yl)-2-oxoacetic acid is sourced from PubChem (CID 91016552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).