1-octanoyl-2,3-dihydroindole-3-carboxylic acid

C17H23NO3 — CID 80564889

IUPAC1-octanoyl-2,3-dihydroindole-3-carboxylic acid
SMILESCCCCCCCC(=O)N1CC(C(=O)O)c2ccccc21
InChIInChI=1S/C17H23NO3/c1-2-3-4-5-6-11-16(19)18-12-14(17(20)21)13-9-7-8-10-15(13)18/h7-10,14H,2-6,11-12H2,1H3,(H,20,21)
InChIKeyAFGRMXMWQVJYPQ-UHFFFAOYSA-N
MW289.38 g/mol
LogP3.56
Rot. Bonds7

About 1-octanoyl-2,3-dihydroindole-3-carboxylic acid

1-octanoyl-2,3-dihydroindole-3-carboxylic acid (PubChem CID 80564889) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is 1-octanoyl-2,3-dihydroindole-3-carboxylic acid.

Molecular Properties

Compound Name1-octanoyl-2,3-dihydroindole-3-carboxylic acid
PubChem CID80564889
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name1-octanoyl-2,3-dihydroindole-3-carboxylic acid
SMILESCCCCCCCC(=O)N1CC(C(=O)O)c2ccccc21
InChIInChI=1S/C17H23NO3/c1-2-3-4-5-6-11-16(19)18-12-14(17(20)21)13-9-7-8-10-15(13)18/h7-10,14H,2-6,11-12H2,1H3,(H,20,21)
InChIKeyAFGRMXMWQVJYPQ-UHFFFAOYSA-N
XLogP3.56
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(methylamino)butanoyl]-2,3-dihydroindole-3-carboxylic acid
CID 80565125
1-(5-aminohexanoyl)-2,3-dihydroindole-3-carboxylic acid
CID 82851509
1-(pentylcarbamoyl)-2,3-dihydroindole-3-carboxylic acid
CID 80566149
1-(3-ethoxypropanoyl)-2,3-dihydroindole-3-carboxylic acid
CID 80564008
1-[3-(methylamino)propanoyl]-2,3-dihydroindole-3-carboxylic acid
CID 80565144
2-(1-pentanoyl-2,3-dihydroindol-3-yl)acetic acid
CID 79024077
1-[4-(4-ethylphenyl)-4-oxobutanoyl]-2,3-dihydroindole-3-carboxylic acid
CID 120691460
1-(2-phenylacetyl)-2,3-dihydroindole-3-carboxylic acid
CID 80563027
1-(3-pyrazol-1-ylpropanoyl)-2,3-dihydroindole-3-carboxylic acid
CID 80562988
1-(2-butoxypropanoyl)-2,3-dihydroindole-3-carboxylic acid
CID 120691226
1-[3-(2-amino-2-oxoethyl)sulfanylpropanoyl]-2,3-dihydroindole-3-carboxylic acid
CID 80562954
1-(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)hexan-1-one
CID 104537335

Frequently Asked Questions

What is the IUPAC name of 1-octanoyl-2,3-dihydroindole-3-carboxylic acid?
The IUPAC name of 1-octanoyl-2,3-dihydroindole-3-carboxylic acid (CID 80564889) is 1-octanoyl-2,3-dihydroindole-3-carboxylic acid.
What is the SMILES notation for 1-octanoyl-2,3-dihydroindole-3-carboxylic acid?
The canonical SMILES for 1-octanoyl-2,3-dihydroindole-3-carboxylic acid is CCCCCCCC(=O)N1CC(C(=O)O)c2ccccc21.
What is the InChIKey of 1-octanoyl-2,3-dihydroindole-3-carboxylic acid?
The InChIKey is AFGRMXMWQVJYPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-2-3-4-5-6-11-16(19)18-12-14(17(20)21)13-9-7-8-10-15(13)18/h7-10,14H,2-6,11-12H2,1H3,(H,20,21).
What are the key properties of 1-octanoyl-2,3-dihydroindole-3-carboxylic acid?
1-octanoyl-2,3-dihydroindole-3-carboxylic acid has a molecular weight of 289.38 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octanoyl-2,3-dihydroindole-3-carboxylic acid is sourced from PubChem (CID 80564889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).