1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)indole-5-carboxylic acid

C18H15NO2 — CID 66419533

IUPAC1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)indole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(ccn2CC2Cc3ccccc32)c1
InChIInChI=1S/C18H15NO2/c20-18(21)14-5-6-17-13(10-14)7-8-19(17)11-15-9-12-3-1-2-4-16(12)15/h1-8,10,15H,9,11H2,(H,20,21)
InChIKeyYIXMVWBEQUZVHD-UHFFFAOYSA-N
MW277.32 g/mol
LogP3.68
Rot. Bonds3

About 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)indole-5-carboxylic acid

1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)indole-5-carboxylic acid (PubChem CID 66419533) has the molecular formula C18H15NO2 and a molecular weight of 277.32 g/mol. Its IUPAC name is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)indole-5-carboxylic acid.

Molecular Properties

Compound Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)indole-5-carboxylic acid
PubChem CID66419533
Molecular FormulaC18H15NO2
Molecular Weight277.32 g/mol
Exact Mass277.11
IUPAC Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)indole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(ccn2CC2Cc3ccccc32)c1
InChIInChI=1S/C18H15NO2/c20-18(21)14-5-6-17-13(10-14)7-8-19(17)11-15-9-12-3-1-2-4-16(12)15/h1-8,10,15H,9,11H2,(H,20,21)
InChIKeyYIXMVWBEQUZVHD-UHFFFAOYSA-N
XLogP3.68
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 53.68
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)indole-5-carboxylic acid?
The IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)indole-5-carboxylic acid (CID 66419533) is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)indole-5-carboxylic acid.
What is the SMILES notation for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)indole-5-carboxylic acid?
The canonical SMILES for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)indole-5-carboxylic acid is O=C(O)c1ccc2c(ccn2CC2Cc3ccccc32)c1.
What is the InChIKey of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)indole-5-carboxylic acid?
The InChIKey is YIXMVWBEQUZVHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO2/c20-18(21)14-5-6-17-13(10-14)7-8-19(17)11-15-9-12-3-1-2-4-16(12)15/h1-8,10,15H,9,11H2,(H,20,21).
What are the key properties of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)indole-5-carboxylic acid?
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)indole-5-carboxylic acid has a molecular weight of 277.32 g/mol, XLogP of 3.68, 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)indole-5-carboxylic acid is sourced from PubChem (CID 66419533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).