3-(2-acetyl-1H-indol-3-yl)propanoic acid

C13H13NO3 — CID 44720709

IUPAC3-(2-acetyl-1H-indol-3-yl)propanoic acid
SMILESCC(=O)c1[nH]c2ccccc2c1CCC(=O)O
InChIInChI=1S/C13H13NO3/c1-8(15)13-10(6-7-12(16)17)9-4-2-3-5-11(9)14-13/h2-5,14H,6-7H2,1H3,(H,16,17)
InChIKeyIVNLRICJGYZMQL-UHFFFAOYSA-N
MW231.25 g/mol
LogP2.39
Rot. Bonds4

About 3-(2-acetyl-1H-indol-3-yl)propanoic acid

3-(2-acetyl-1H-indol-3-yl)propanoic acid (PubChem CID 44720709) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is 3-(2-acetyl-1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name3-(2-acetyl-1H-indol-3-yl)propanoic acid
PubChem CID44720709
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name3-(2-acetyl-1H-indol-3-yl)propanoic acid
SMILESCC(=O)c1[nH]c2ccccc2c1CCC(=O)O
InChIInChI=1S/C13H13NO3/c1-8(15)13-10(6-7-12(16)17)9-4-2-3-5-11(9)14-13/h2-5,14H,6-7H2,1H3,(H,16,17)
InChIKeyIVNLRICJGYZMQL-UHFFFAOYSA-N
XLogP2.39
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 ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

3-(3-amino-3-oxopropyl)-1H-indole-2-carboxamide
CID 173085414
2-(2-acetyl-1H-indol-3-yl)-N,N-dimethylacetamide
CID 14447109
ethyl 3-(3-oxobutyl)-1H-indole-2-carboxylate
CID 11974884
3-(2-aminoethyl)-1H-indole-2-carboxylic acid;ethane
CID 90797708
3-[4-(2-carbamoyl-1H-indol-3-yl)butyl]-1H-indole-2-carboxamide
CID 175237247
2-[2-(2-methylpropanoyl)-1H-indol-3-yl]acetic acid
CID 54857086
ethane;1-(3-ethyl-1H-indol-2-yl)ethanone;6,7,8,9-tetrahydro-5H-benzo[7]annulene
CID 90976096
3-(2-acetylsulfanylethyl)-1H-indole-2-carboxylate
CID 86597543
1-[3-(dimethylamino)-1H-indol-2-yl]ethanone
CID 124705743
2-acetyl-1H-indole-3-carbonitrile
CID 10352353
methyl 3-(4-methoxy-4-oxobutyl)-1H-indole-2-carboxylate
CID 68579658
3-(methoxymethyl)-1H-indole-2-carboxylic acid
CID 54375862

Frequently Asked Questions

What is the IUPAC name of 3-(2-acetyl-1H-indol-3-yl)propanoic acid?
The IUPAC name of 3-(2-acetyl-1H-indol-3-yl)propanoic acid (CID 44720709) is 3-(2-acetyl-1H-indol-3-yl)propanoic acid.
What is the SMILES notation for 3-(2-acetyl-1H-indol-3-yl)propanoic acid?
The canonical SMILES for 3-(2-acetyl-1H-indol-3-yl)propanoic acid is CC(=O)c1[nH]c2ccccc2c1CCC(=O)O.
What is the InChIKey of 3-(2-acetyl-1H-indol-3-yl)propanoic acid?
The InChIKey is IVNLRICJGYZMQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c1-8(15)13-10(6-7-12(16)17)9-4-2-3-5-11(9)14-13/h2-5,14H,6-7H2,1H3,(H,16,17).
What are the key properties of 3-(2-acetyl-1H-indol-3-yl)propanoic acid?
3-(2-acetyl-1H-indol-3-yl)propanoic acid has a molecular weight of 231.25 g/mol, XLogP of 2.39, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-acetyl-1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 44720709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).