1-(2-cyclopent-2-en-1-ylacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C16H23NO3 — CID 24696175

IUPAC1-(2-cyclopent-2-en-1-ylacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESO=C(O)C1CC2CCCCC2N1C(=O)CC1C=CCC1
InChIInChI=1S/C16H23NO3/c18-15(9-11-5-1-2-6-11)17-13-8-4-3-7-12(13)10-14(17)16(19)20/h1,5,11-14H,2-4,6-10H2,(H,19,20)
InChIKeyOBIGGNVKOFEBTQ-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.59
Rot. Bonds3

About 1-(2-cyclopent-2-en-1-ylacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

1-(2-cyclopent-2-en-1-ylacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 24696175) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 1-(2-cyclopent-2-en-1-ylacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-(2-cyclopent-2-en-1-ylacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID24696175
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name1-(2-cyclopent-2-en-1-ylacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESO=C(O)C1CC2CCCCC2N1C(=O)CC1C=CCC1
InChIInChI=1S/C16H23NO3/c18-15(9-11-5-1-2-6-11)17-13-8-4-3-7-12(13)10-14(17)16(19)20/h1,5,11-14H,2-4,6-10H2,(H,19,20)
InChIKeyOBIGGNVKOFEBTQ-UHFFFAOYSA-N
XLogP2.59
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-cyclopent-2-en-1-ylacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of 1-(2-cyclopent-2-en-1-ylacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 24696175) is 1-(2-cyclopent-2-en-1-ylacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for 1-(2-cyclopent-2-en-1-ylacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for 1-(2-cyclopent-2-en-1-ylacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is O=C(O)C1CC2CCCCC2N1C(=O)CC1C=CCC1.
What is the InChIKey of 1-(2-cyclopent-2-en-1-ylacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is OBIGGNVKOFEBTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c18-15(9-11-5-1-2-6-11)17-13-8-4-3-7-12(13)10-14(17)16(19)20/h1,5,11-14H,2-4,6-10H2,(H,19,20).
What are the key properties of 1-(2-cyclopent-2-en-1-ylacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
1-(2-cyclopent-2-en-1-ylacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 277.36 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyclopent-2-en-1-ylacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 24696175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).