3-(3-naphthalen-1-yloxypropyl)-7-[2-(2-pyridin-4-ylphenyl)ethenyl]-1H-indole-2-carboxylic acid

C35H28N2O3 — CID 68936428

IUPAC3-(3-naphthalen-1-yloxypropyl)-7-[2-(2-pyridin-4-ylphenyl)ethenyl]-1H-indole-2-carboxylic acid
SMILESO=C(O)c1[nH]c2c(C=Cc3ccccc3-c3ccncc3)cccc2c1CCCOc1cccc2ccccc12
InChIInChI=1S/C35H28N2O3/c38-35(39)34-31(15-7-23-40-32-16-6-10-24-8-2-4-13-29(24)32)30-14-5-11-27(33(30)37-34)18-17-25-9-1-3-12-28(25)26-19-21-36-22-20-26/h1-6,8-14,16-22,37H,7,15,23H2,(H,38,39)
InChIKeyJWOVNBUKZQFXOH-UHFFFAOYSA-N
MW524.62 g/mol
LogP8.26
Rot. Bonds9

About 3-(3-naphthalen-1-yloxypropyl)-7-[2-(2-pyridin-4-ylphenyl)ethenyl]-1H-indole-2-carboxylic acid

3-(3-naphthalen-1-yloxypropyl)-7-[2-(2-pyridin-4-ylphenyl)ethenyl]-1H-indole-2-carboxylic acid (PubChem CID 68936428) has the molecular formula C35H28N2O3 and a molecular weight of 524.62 g/mol. Its IUPAC name is 3-(3-naphthalen-1-yloxypropyl)-7-[2-(2-pyridin-4-ylphenyl)ethenyl]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3-(3-naphthalen-1-yloxypropyl)-7-[2-(2-pyridin-4-ylphenyl)ethenyl]-1H-indole-2-carboxylic acid
PubChem CID68936428
Molecular FormulaC35H28N2O3
Molecular Weight524.62 g/mol
Exact Mass524.21
IUPAC Name3-(3-naphthalen-1-yloxypropyl)-7-[2-(2-pyridin-4-ylphenyl)ethenyl]-1H-indole-2-carboxylic acid
SMILESO=C(O)c1[nH]c2c(C=Cc3ccccc3-c3ccncc3)cccc2c1CCCOc1cccc2ccccc12
InChIInChI=1S/C35H28N2O3/c38-35(39)34-31(15-7-23-40-32-16-6-10-24-8-2-4-13-29(24)32)30-14-5-11-27(33(30)37-34)18-17-25-9-1-3-12-28(25)26-19-21-36-22-20-26/h1-6,8-14,16-22,37H,7,15,23H2,(H,38,39)
InChIKeyJWOVNBUKZQFXOH-UHFFFAOYSA-N
XLogP8.26
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.62
LogP ≤ 58.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-naphthalen-1-yloxypropyl)-7-[2-(2-pyridin-4-ylphenyl)ethenyl]-1H-indole-2-carboxylic acid?
The IUPAC name of 3-(3-naphthalen-1-yloxypropyl)-7-[2-(2-pyridin-4-ylphenyl)ethenyl]-1H-indole-2-carboxylic acid (CID 68936428) is 3-(3-naphthalen-1-yloxypropyl)-7-[2-(2-pyridin-4-ylphenyl)ethenyl]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 3-(3-naphthalen-1-yloxypropyl)-7-[2-(2-pyridin-4-ylphenyl)ethenyl]-1H-indole-2-carboxylic acid?
The canonical SMILES for 3-(3-naphthalen-1-yloxypropyl)-7-[2-(2-pyridin-4-ylphenyl)ethenyl]-1H-indole-2-carboxylic acid is O=C(O)c1[nH]c2c(C=Cc3ccccc3-c3ccncc3)cccc2c1CCCOc1cccc2ccccc12.
What is the InChIKey of 3-(3-naphthalen-1-yloxypropyl)-7-[2-(2-pyridin-4-ylphenyl)ethenyl]-1H-indole-2-carboxylic acid?
The InChIKey is JWOVNBUKZQFXOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28N2O3/c38-35(39)34-31(15-7-23-40-32-16-6-10-24-8-2-4-13-29(24)32)30-14-5-11-27(33(30)37-34)18-17-25-9-1-3-12-28(25)26-19-21-36-22-20-26/h1-6,8-14,16-22,37H,7,15,23H2,(H,38,39).
What are the key properties of 3-(3-naphthalen-1-yloxypropyl)-7-[2-(2-pyridin-4-ylphenyl)ethenyl]-1H-indole-2-carboxylic acid?
3-(3-naphthalen-1-yloxypropyl)-7-[2-(2-pyridin-4-ylphenyl)ethenyl]-1H-indole-2-carboxylic acid has a molecular weight of 524.62 g/mol, XLogP of 8.26, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-naphthalen-1-yloxypropyl)-7-[2-(2-pyridin-4-ylphenyl)ethenyl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 68936428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).