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

C15H21NO3 — CID 64766283

IUPAC1-(cyclopent-3-ene-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESO=C(O)C1CC2CCCCC2N1C(=O)C1CC=CC1
InChIInChI=1S/C15H21NO3/c17-14(10-5-1-2-6-10)16-12-8-4-3-7-11(12)9-13(16)15(18)19/h1-2,10-13H,3-9H2,(H,18,19)
InChIKeyMUEDQXIRBCQJDZ-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.20
Rot. Bonds2

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

1-(cyclopent-3-ene-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 64766283) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 1-(cyclopent-3-ene-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-(cyclopent-3-ene-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID64766283
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name1-(cyclopent-3-ene-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESO=C(O)C1CC2CCCCC2N1C(=O)C1CC=CC1
InChIInChI=1S/C15H21NO3/c17-14(10-5-1-2-6-10)16-12-8-4-3-7-11(12)9-13(16)15(18)19/h1-2,10-13H,3-9H2,(H,18,19)
InChIKeyMUEDQXIRBCQJDZ-UHFFFAOYSA-N
XLogP2.20
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.20
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-(cyclopent-3-ene-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of 1-(cyclopent-3-ene-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 64766283) is 1-(cyclopent-3-ene-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for 1-(cyclopent-3-ene-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for 1-(cyclopent-3-ene-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is O=C(O)C1CC2CCCCC2N1C(=O)C1CC=CC1.
What is the InChIKey of 1-(cyclopent-3-ene-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is MUEDQXIRBCQJDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c17-14(10-5-1-2-6-10)16-12-8-4-3-7-11(12)9-13(16)15(18)19/h1-2,10-13H,3-9H2,(H,18,19).
What are the key properties of 1-(cyclopent-3-ene-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
1-(cyclopent-3-ene-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 263.34 g/mol, XLogP of 2.20, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopent-3-ene-1-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 64766283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).