3-(1-methyl-2-oxo-3H-indol-5-yl)butanoic acid

C13H15NO3 — CID 82116151

IUPAC3-(1-methyl-2-oxo-3H-indol-5-yl)butanoic acid
SMILESCC(CC(=O)O)c1ccc2c(c1)CC(=O)N2C
InChIInChI=1S/C13H15NO3/c1-8(5-13(16)17)9-3-4-11-10(6-9)7-12(15)14(11)2/h3-4,6,8H,5,7H2,1-2H3,(H,16,17)
InChIKeyIOFVKXBMJRQQLV-UHFFFAOYSA-N
MW233.27 g/mol
LogP1.78
Rot. Bonds3

About 3-(1-methyl-2-oxo-3H-indol-5-yl)butanoic acid

3-(1-methyl-2-oxo-3H-indol-5-yl)butanoic acid (PubChem CID 82116151) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is 3-(1-methyl-2-oxo-3H-indol-5-yl)butanoic acid.

Molecular Properties

Compound Name3-(1-methyl-2-oxo-3H-indol-5-yl)butanoic acid
PubChem CID82116151
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name3-(1-methyl-2-oxo-3H-indol-5-yl)butanoic acid
SMILESCC(CC(=O)O)c1ccc2c(c1)CC(=O)N2C
InChIInChI=1S/C13H15NO3/c1-8(5-13(16)17)9-3-4-11-10(6-9)7-12(15)14(11)2/h3-4,6,8H,5,7H2,1-2H3,(H,16,17)
InChIKeyIOFVKXBMJRQQLV-UHFFFAOYSA-N
XLogP1.78
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-[(1R)-1-hydroxyethyl]-1-methyl-3H-indol-2-one
CID 82758338
5-(1-hydroxy-2-methylpropyl)-1-methyl-3H-indol-2-one
CID 61087220
5-amino-5-(1-methyl-2-oxo-3H-indol-5-yl)pentanoic acid
CID 43119634
3-[methyl-(1-methyl-2-oxo-3H-indol-5-yl)amino]butanoic acid
CID 117042109
5-(1-chloroethyl)-1-methyl-3H-indol-2-one
CID 61084186
2-[2-hydroxy-2-(1-methyl-2-oxo-3H-indol-5-yl)ethoxy]acetic acid
CID 61328011
2-amino-2-(1-methyl-2-oxo-3H-indol-5-yl)acetamide
CID 116850751
5-(1-amino-2-hydroxypropyl)-1-methyl-3H-indol-2-one
CID 116859553
3-amino-3-(1-methyl-2-oxo-3H-indol-5-yl)propanehydrazide
CID 116848766
3-(methylamino)-4-(1-methyl-2-oxo-3H-indol-5-yl)-4-oxobutanoic acid
CID 82349909
(2R)-2-amino-N-[1-(1-methyl-2-oxo-3H-indol-5-yl)ethyl]propanamide;hydrochloride
CID 119317931
5-(1-bromo-2-methylpropyl)-1-methyl-3H-indol-2-one
CID 61098137

Frequently Asked Questions

What is the IUPAC name of 3-(1-methyl-2-oxo-3H-indol-5-yl)butanoic acid?
The IUPAC name of 3-(1-methyl-2-oxo-3H-indol-5-yl)butanoic acid (CID 82116151) is 3-(1-methyl-2-oxo-3H-indol-5-yl)butanoic acid.
What is the SMILES notation for 3-(1-methyl-2-oxo-3H-indol-5-yl)butanoic acid?
The canonical SMILES for 3-(1-methyl-2-oxo-3H-indol-5-yl)butanoic acid is CC(CC(=O)O)c1ccc2c(c1)CC(=O)N2C.
What is the InChIKey of 3-(1-methyl-2-oxo-3H-indol-5-yl)butanoic acid?
The InChIKey is IOFVKXBMJRQQLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-8(5-13(16)17)9-3-4-11-10(6-9)7-12(15)14(11)2/h3-4,6,8H,5,7H2,1-2H3,(H,16,17).
What are the key properties of 3-(1-methyl-2-oxo-3H-indol-5-yl)butanoic acid?
3-(1-methyl-2-oxo-3H-indol-5-yl)butanoic acid has a molecular weight of 233.27 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methyl-2-oxo-3H-indol-5-yl)butanoic acid is sourced from PubChem (CID 82116151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).