1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C18H23NO2 — CID 66470104

IUPAC1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESO=C(O)C1CC2CCCCC2N1CC1Cc2ccccc21
InChIInChI=1S/C18H23NO2/c20-18(21)17-10-13-6-2-4-8-16(13)19(17)11-14-9-12-5-1-3-7-15(12)14/h1,3,5,7,13-14,16-17H,2,4,6,8-11H2,(H,20,21)
InChIKeyKCLVJKPUDOVOIV-UHFFFAOYSA-N
MW285.39 g/mol
LogP3.04
Rot. Bonds3

About 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 66470104) has the molecular formula C18H23NO2 and a molecular weight of 285.39 g/mol. Its IUPAC name is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID66470104
Molecular FormulaC18H23NO2
Molecular Weight285.39 g/mol
Exact Mass285.17
IUPAC Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESO=C(O)C1CC2CCCCC2N1CC1Cc2ccccc21
InChIInChI=1S/C18H23NO2/c20-18(21)17-10-13-6-2-4-8-16(13)19(17)11-14-9-12-5-1-3-7-15(12)14/h1,3,5,7,13-14,16-17H,2,4,6,8-11H2,(H,20,21)
InChIKeyKCLVJKPUDOVOIV-UHFFFAOYSA-N
XLogP3.04
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 66470104) is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is O=C(O)C1CC2CCCCC2N1CC1Cc2ccccc21.
What is the InChIKey of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is KCLVJKPUDOVOIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO2/c20-18(21)17-10-13-6-2-4-8-16(13)19(17)11-14-9-12-5-1-3-7-15(12)14/h1,3,5,7,13-14,16-17H,2,4,6,8-11H2,(H,20,21).
What are the key properties of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 285.39 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 66470104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).