3-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]-1H-indole-2-carboxylic acid

C22H23NO3 — CID 25100442

IUPAC3-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]-1H-indole-2-carboxylic acid
SMILESO=C(O)c1[nH]c2ccccc2c1CCCOc1cccc2c1CCCC2
InChIInChI=1S/C22H23NO3/c24-22(25)21-18(17-10-3-4-12-19(17)23-21)11-6-14-26-20-13-5-8-15-7-1-2-9-16(15)20/h3-5,8,10,12-13,23H,1-2,6-7,9,11,14H2,(H,24,25)
InChIKeyNWRCDRTZFGXEFL-UHFFFAOYSA-N
MW349.43 g/mol
LogP4.76
Rot. Bonds6

About 3-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]-1H-indole-2-carboxylic acid

3-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]-1H-indole-2-carboxylic acid (PubChem CID 25100442) has the molecular formula C22H23NO3 and a molecular weight of 349.43 g/mol. Its IUPAC name is 3-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]-1H-indole-2-carboxylic acid
PubChem CID25100442
Molecular FormulaC22H23NO3
Molecular Weight349.43 g/mol
Exact Mass349.17
IUPAC Name3-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]-1H-indole-2-carboxylic acid
SMILESO=C(O)c1[nH]c2ccccc2c1CCCOc1cccc2c1CCCC2
InChIInChI=1S/C22H23NO3/c24-22(25)21-18(17-10-3-4-12-19(17)23-21)11-6-14-26-20-13-5-8-15-7-1-2-9-16(15)20/h3-5,8,10,12-13,23H,1-2,6-7,9,11,14H2,(H,24,25)
InChIKeyNWRCDRTZFGXEFL-UHFFFAOYSA-N
XLogP4.76
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]-1H-indole-2-carboxylic acid?
The IUPAC name of 3-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]-1H-indole-2-carboxylic acid (CID 25100442) is 3-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 3-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]-1H-indole-2-carboxylic acid?
The canonical SMILES for 3-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]-1H-indole-2-carboxylic acid is O=C(O)c1[nH]c2ccccc2c1CCCOc1cccc2c1CCCC2.
What is the InChIKey of 3-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]-1H-indole-2-carboxylic acid?
The InChIKey is NWRCDRTZFGXEFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO3/c24-22(25)21-18(17-10-3-4-12-19(17)23-21)11-6-14-26-20-13-5-8-15-7-1-2-9-16(15)20/h3-5,8,10,12-13,23H,1-2,6-7,9,11,14H2,(H,24,25).
What are the key properties of 3-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]-1H-indole-2-carboxylic acid?
3-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]-1H-indole-2-carboxylic acid has a molecular weight of 349.43 g/mol, XLogP of 4.76, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 25100442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).