3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid

C22H19NO3 — CID 25100119

IUPAC3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid
SMILESO=C(O)c1[nH]c2ccccc2c1CCCOc1cccc2ccccc12
InChIInChI=1S/C22H19NO3/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/h1-5,7-10,12-13,23H,6,11,14H2,(H,24,25)
InChIKeyIQTBMDSOBZUIII-UHFFFAOYSA-N
MW345.40 g/mol
LogP5.03
Rot. Bonds6

About 3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid

3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid (PubChem CID 25100119) has the molecular formula C22H19NO3 and a molecular weight of 345.40 g/mol. Its IUPAC name is 3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid
PubChem CID25100119
Molecular FormulaC22H19NO3
Molecular Weight345.40 g/mol
Exact Mass345.14
IUPAC Name3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid
SMILESO=C(O)c1[nH]c2ccccc2c1CCCOc1cccc2ccccc12
InChIInChI=1S/C22H19NO3/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/h1-5,7-10,12-13,23H,6,11,14H2,(H,24,25)
InChIKeyIQTBMDSOBZUIII-UHFFFAOYSA-N
XLogP5.03
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.40
LogP ≤ 55.03
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-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid?
The IUPAC name of 3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid (CID 25100119) is 3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid.
What is the SMILES notation for 3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid?
The canonical SMILES for 3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid is O=C(O)c1[nH]c2ccccc2c1CCCOc1cccc2ccccc12.
What is the InChIKey of 3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid?
The InChIKey is IQTBMDSOBZUIII-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO3/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/h1-5,7-10,12-13,23H,6,11,14H2,(H,24,25).
What are the key properties of 3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid?
3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid has a molecular weight of 345.40 g/mol, XLogP of 5.03, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid is sourced from PubChem (CID 25100119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).