4-(5-methyl-1H-indol-3-yl)-4-oxobutanoic acid

C13H13NO3 — CID 63554781

IUPAC4-(5-methyl-1H-indol-3-yl)-4-oxobutanoic acid
SMILESCc1ccc2[nH]cc(C(=O)CCC(=O)O)c2c1
InChIInChI=1S/C13H13NO3/c1-8-2-3-11-9(6-8)10(7-14-11)12(15)4-5-13(16)17/h2-3,6-7,14H,4-5H2,1H3,(H,16,17)
InChIKeyJXOUSGXEOILQKM-UHFFFAOYSA-N
MW231.25 g/mol
LogP2.52
Rot. Bonds4

About 4-(5-methyl-1H-indol-3-yl)-4-oxobutanoic acid

4-(5-methyl-1H-indol-3-yl)-4-oxobutanoic acid (PubChem CID 63554781) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is 4-(5-methyl-1H-indol-3-yl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(5-methyl-1H-indol-3-yl)-4-oxobutanoic acid
PubChem CID63554781
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name4-(5-methyl-1H-indol-3-yl)-4-oxobutanoic acid
SMILESCc1ccc2[nH]cc(C(=O)CCC(=O)O)c2c1
InChIInChI=1S/C13H13NO3/c1-8-2-3-11-9(6-8)10(7-14-11)12(15)4-5-13(16)17/h2-3,6-7,14H,4-5H2,1H3,(H,16,17)
InChIKeyJXOUSGXEOILQKM-UHFFFAOYSA-N
XLogP2.52
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-oxo-4-(5-propoxy-1H-indol-3-yl)butanoic acid
CID 80643674
2-cyclopropyl-1-(5-methyl-1H-indol-3-yl)ethanone
CID 63553709
2-(4-chlorophenyl)-1-(5-methyl-1H-indol-3-yl)ethanone
CID 63555315
5-(5-bromo-1H-indol-3-yl)-5-oxopentanoic acid
CID 43329853
1-(5-methyl-1H-indol-3-yl)-3-piperidin-1-ium-4-ylpropan-1-one chloride
CID 159675036
2,2-dimethyl-1-(5-methyl-1H-indol-3-yl)butan-1-one
CID 55220154
2-[cyclohexyl(methyl)amino]-1-(5-methyl-1H-indol-3-yl)ethanone
CID 2013269
5-(4-methylphenyl)-1H-indole-3-carboxylic acid
CID 82297777
2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-1-(5-methyl-1H-indol-3-yl)ethanone
CID 7735516
1-(5-chloro-1H-indol-3-yl)-2-(4-methylphenyl)ethanone
CID 63878353
(5-methyl-1H-indol-3-yl)-(3,4,5-trifluorophenyl)methanone
CID 63555314
(4-chlorophenyl)-(5-methyl-1H-indol-3-yl)methanone
CID 63555318

Frequently Asked Questions

What is the IUPAC name of 4-(5-methyl-1H-indol-3-yl)-4-oxobutanoic acid?
The IUPAC name of 4-(5-methyl-1H-indol-3-yl)-4-oxobutanoic acid (CID 63554781) is 4-(5-methyl-1H-indol-3-yl)-4-oxobutanoic acid.
What is the SMILES notation for 4-(5-methyl-1H-indol-3-yl)-4-oxobutanoic acid?
The canonical SMILES for 4-(5-methyl-1H-indol-3-yl)-4-oxobutanoic acid is Cc1ccc2[nH]cc(C(=O)CCC(=O)O)c2c1.
What is the InChIKey of 4-(5-methyl-1H-indol-3-yl)-4-oxobutanoic acid?
The InChIKey is JXOUSGXEOILQKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c1-8-2-3-11-9(6-8)10(7-14-11)12(15)4-5-13(16)17/h2-3,6-7,14H,4-5H2,1H3,(H,16,17).
What are the key properties of 4-(5-methyl-1H-indol-3-yl)-4-oxobutanoic acid?
4-(5-methyl-1H-indol-3-yl)-4-oxobutanoic acid has a molecular weight of 231.25 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methyl-1H-indol-3-yl)-4-oxobutanoic acid is sourced from PubChem (CID 63554781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).