1-(azepan-1-yl)-6-methoxy-2,3-dihydroindene-1-carboxylic acid

C17H23NO3 — CID 79371967

IUPAC1-(azepan-1-yl)-6-methoxy-2,3-dihydroindene-1-carboxylic acid
SMILESCOc1ccc2c(c1)C(C(=O)O)(N1CCCCCC1)CC2
InChIInChI=1S/C17H23NO3/c1-21-14-7-6-13-8-9-17(16(19)20,15(13)12-14)18-10-4-2-3-5-11-18/h6-7,12H,2-5,8-11H2,1H3,(H,19,20)
InChIKeyZUIMXVSNDJGXQR-UHFFFAOYSA-N
MW289.37 g/mol
LogP2.80
Rot. Bonds3

About 1-(azepan-1-yl)-6-methoxy-2,3-dihydroindene-1-carboxylic acid

1-(azepan-1-yl)-6-methoxy-2,3-dihydroindene-1-carboxylic acid (PubChem CID 79371967) has the molecular formula C17H23NO3 and a molecular weight of 289.37 g/mol. Its IUPAC name is 1-(azepan-1-yl)-6-methoxy-2,3-dihydroindene-1-carboxylic acid.

Molecular Properties

Compound Name1-(azepan-1-yl)-6-methoxy-2,3-dihydroindene-1-carboxylic acid
PubChem CID79371967
Molecular FormulaC17H23NO3
Molecular Weight289.37 g/mol
Exact Mass289.17
IUPAC Name1-(azepan-1-yl)-6-methoxy-2,3-dihydroindene-1-carboxylic acid
SMILESCOc1ccc2c(c1)C(C(=O)O)(N1CCCCCC1)CC2
InChIInChI=1S/C17H23NO3/c1-21-14-7-6-13-8-9-17(16(19)20,15(13)12-14)18-10-4-2-3-5-11-18/h6-7,12H,2-5,8-11H2,1H3,(H,19,20)
InChIKeyZUIMXVSNDJGXQR-UHFFFAOYSA-N
XLogP2.80
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.37
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-6-methoxy-2,3-dihydroindene-1-carboxylic acid?
The IUPAC name of 1-(azepan-1-yl)-6-methoxy-2,3-dihydroindene-1-carboxylic acid (CID 79371967) is 1-(azepan-1-yl)-6-methoxy-2,3-dihydroindene-1-carboxylic acid.
What is the SMILES notation for 1-(azepan-1-yl)-6-methoxy-2,3-dihydroindene-1-carboxylic acid?
The canonical SMILES for 1-(azepan-1-yl)-6-methoxy-2,3-dihydroindene-1-carboxylic acid is COc1ccc2c(c1)C(C(=O)O)(N1CCCCCC1)CC2.
What is the InChIKey of 1-(azepan-1-yl)-6-methoxy-2,3-dihydroindene-1-carboxylic acid?
The InChIKey is ZUIMXVSNDJGXQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-21-14-7-6-13-8-9-17(16(19)20,15(13)12-14)18-10-4-2-3-5-11-18/h6-7,12H,2-5,8-11H2,1H3,(H,19,20).
What are the key properties of 1-(azepan-1-yl)-6-methoxy-2,3-dihydroindene-1-carboxylic acid?
1-(azepan-1-yl)-6-methoxy-2,3-dihydroindene-1-carboxylic acid has a molecular weight of 289.37 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-6-methoxy-2,3-dihydroindene-1-carboxylic acid is sourced from PubChem (CID 79371967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).