1-butanoyl-2,3-dihydroindole-5-carboxylic acid

C13H15NO3 — CID 43142326

IUPAC1-butanoyl-2,3-dihydroindole-5-carboxylic acid
SMILESCCCC(=O)N1CCc2cc(C(=O)O)ccc21
InChIInChI=1S/C13H15NO3/c1-2-3-12(15)14-7-6-9-8-10(13(16)17)4-5-11(9)14/h4-5,8H,2-3,6-7H2,1H3,(H,16,17)
InChIKeyYAXLIVDNTHPQIH-UHFFFAOYSA-N
MW233.27 g/mol
LogP2.07
Rot. Bonds3

About 1-butanoyl-2,3-dihydroindole-5-carboxylic acid

1-butanoyl-2,3-dihydroindole-5-carboxylic acid (PubChem CID 43142326) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is 1-butanoyl-2,3-dihydroindole-5-carboxylic acid.

Molecular Properties

Compound Name1-butanoyl-2,3-dihydroindole-5-carboxylic acid
PubChem CID43142326
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name1-butanoyl-2,3-dihydroindole-5-carboxylic acid
SMILESCCCC(=O)N1CCc2cc(C(=O)O)ccc21
InChIInChI=1S/C13H15NO3/c1-2-3-12(15)14-7-6-9-8-10(13(16)17)4-5-11(9)14/h4-5,8H,2-3,6-7H2,1H3,(H,16,17)
InChIKeyYAXLIVDNTHPQIH-UHFFFAOYSA-N
XLogP2.07
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 ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-pentanoyl-2,3-dihydroindole-5-carboxylic acid
CID 43217694
4-amino-1-(1-butanoyl-2,3-dihydroindol-5-yl)butan-1-one
CID 82340972
2-bromo-1-(1-butanoyl-2,3-dihydroindol-5-yl)pentan-1-one
CID 82258792
1-[5-(2-bromo-2-methylpropanoyl)-2,3-dihydroindol-1-yl]pentan-1-one
CID 82258935
1-[6-(2-chloropropanoyl)-3,4-dihydro-2H-quinolin-1-yl]butan-1-one
CID 82259061
1-[methyl(propyl)carbamoyl]-2,3-dihydroindole-5-carboxylic acid
CID 61195869
1-[2-(tert-butylamino)acetyl]-2,3-dihydroindole-5-carboxylic acid
CID 79257375
1-(5-nitro-2,3-dihydroindol-1-yl)butan-1-one
CID 3584767
1-[5-(piperidine-2-carbonyl)-2,3-dihydroindol-1-yl]butan-1-one
CID 82340965
1-(2-cyclopentylacetyl)-2,3-dihydroindole-5-carboxylic acid
CID 45349399
1-(5-piperazin-1-yl-2,3-dihydroindol-1-yl)butan-1-one
CID 28707300
2-bromo-3-methyl-1-(1-pentanoyl-2,3-dihydroindol-5-yl)butan-1-one
CID 82258864

Frequently Asked Questions

What is the IUPAC name of 1-butanoyl-2,3-dihydroindole-5-carboxylic acid?
The IUPAC name of 1-butanoyl-2,3-dihydroindole-5-carboxylic acid (CID 43142326) is 1-butanoyl-2,3-dihydroindole-5-carboxylic acid.
What is the SMILES notation for 1-butanoyl-2,3-dihydroindole-5-carboxylic acid?
The canonical SMILES for 1-butanoyl-2,3-dihydroindole-5-carboxylic acid is CCCC(=O)N1CCc2cc(C(=O)O)ccc21.
What is the InChIKey of 1-butanoyl-2,3-dihydroindole-5-carboxylic acid?
The InChIKey is YAXLIVDNTHPQIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-2-3-12(15)14-7-6-9-8-10(13(16)17)4-5-11(9)14/h4-5,8H,2-3,6-7H2,1H3,(H,16,17).
What are the key properties of 1-butanoyl-2,3-dihydroindole-5-carboxylic acid?
1-butanoyl-2,3-dihydroindole-5-carboxylic acid has a molecular weight of 233.27 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butanoyl-2,3-dihydroindole-5-carboxylic acid is sourced from PubChem (CID 43142326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).