3-(2,3-dihydroindole-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C17H17NO3 — CID 2909997

IUPAC3-(2,3-dihydroindole-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)C1C2C=CC(C2)C1C(=O)N1CCc2ccccc21
InChIInChI=1S/C17H17NO3/c19-16(18-8-7-10-3-1-2-4-13(10)18)14-11-5-6-12(9-11)15(14)17(20)21/h1-6,11-12,14-15H,7-9H2,(H,20,21)
InChIKeySAHFHPVONYLTHW-UHFFFAOYSA-N
MW283.33 g/mol
LogP2.10
Rot. Bonds2

About 3-(2,3-dihydroindole-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-(2,3-dihydroindole-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 2909997) has the molecular formula C17H17NO3 and a molecular weight of 283.33 g/mol. Its IUPAC name is 3-(2,3-dihydroindole-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-(2,3-dihydroindole-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID2909997
Molecular FormulaC17H17NO3
Molecular Weight283.33 g/mol
Exact Mass283.12
IUPAC Name3-(2,3-dihydroindole-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)C1C2C=CC(C2)C1C(=O)N1CCc2ccccc21
InChIInChI=1S/C17H17NO3/c19-16(18-8-7-10-3-1-2-4-13(10)18)14-11-5-6-12(9-11)15(14)17(20)21/h1-6,11-12,14-15H,7-9H2,(H,20,21)
InChIKeySAHFHPVONYLTHW-UHFFFAOYSA-N
XLogP2.10
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.10
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 3-(2,3-dihydroindole-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-(2,3-dihydroindole-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 2909997) is 3-(2,3-dihydroindole-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-(2,3-dihydroindole-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-(2,3-dihydroindole-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(O)C1C2C=CC(C2)C1C(=O)N1CCc2ccccc21.
What is the InChIKey of 3-(2,3-dihydroindole-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is SAHFHPVONYLTHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3/c19-16(18-8-7-10-3-1-2-4-13(10)18)14-11-5-6-12(9-11)15(14)17(20)21/h1-6,11-12,14-15H,7-9H2,(H,20,21).
What are the key properties of 3-(2,3-dihydroindole-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-(2,3-dihydroindole-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 283.33 g/mol, XLogP of 2.10, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydroindole-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 2909997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).