3-(3-naphthalen-1-yloxypropyl)-1-(pyridin-4-ylmethyl)indole-2-carboxylic acid

C28H24N2O3 — CID 25102243

IUPAC3-(3-naphthalen-1-yloxypropyl)-1-(pyridin-4-ylmethyl)indole-2-carboxylic acid
SMILESO=C(O)c1c(CCCOc2cccc3ccccc23)c2ccccc2n1Cc1ccncc1
InChIInChI=1S/C28H24N2O3/c31-28(32)27-24(11-6-18-33-26-13-5-8-21-7-1-2-9-22(21)26)23-10-3-4-12-25(23)30(27)19-20-14-16-29-17-15-20/h1-5,7-10,12-17H,6,11,18-19H2,(H,31,32)
InChIKeyKFZALUJUCUYYIB-UHFFFAOYSA-N
MW436.51 g/mol
LogP5.95
Rot. Bonds8

About 3-(3-naphthalen-1-yloxypropyl)-1-(pyridin-4-ylmethyl)indole-2-carboxylic acid

3-(3-naphthalen-1-yloxypropyl)-1-(pyridin-4-ylmethyl)indole-2-carboxylic acid (PubChem CID 25102243) has the molecular formula C28H24N2O3 and a molecular weight of 436.51 g/mol. Its IUPAC name is 3-(3-naphthalen-1-yloxypropyl)-1-(pyridin-4-ylmethyl)indole-2-carboxylic acid.

Molecular Properties

Compound Name3-(3-naphthalen-1-yloxypropyl)-1-(pyridin-4-ylmethyl)indole-2-carboxylic acid
PubChem CID25102243
Molecular FormulaC28H24N2O3
Molecular Weight436.51 g/mol
Exact Mass436.18
IUPAC Name3-(3-naphthalen-1-yloxypropyl)-1-(pyridin-4-ylmethyl)indole-2-carboxylic acid
SMILESO=C(O)c1c(CCCOc2cccc3ccccc23)c2ccccc2n1Cc1ccncc1
InChIInChI=1S/C28H24N2O3/c31-28(32)27-24(11-6-18-33-26-13-5-8-21-7-1-2-9-22(21)26)23-10-3-4-12-25(23)30(27)19-20-14-16-29-17-15-20/h1-5,7-10,12-17H,6,11,18-19H2,(H,31,32)
InChIKeyKFZALUJUCUYYIB-UHFFFAOYSA-N
XLogP5.95
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.51
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-1-(pyridin-4-ylmethyl)indole-2-carboxylic acid?
The IUPAC name of 3-(3-naphthalen-1-yloxypropyl)-1-(pyridin-4-ylmethyl)indole-2-carboxylic acid (CID 25102243) is 3-(3-naphthalen-1-yloxypropyl)-1-(pyridin-4-ylmethyl)indole-2-carboxylic acid.
What is the SMILES notation for 3-(3-naphthalen-1-yloxypropyl)-1-(pyridin-4-ylmethyl)indole-2-carboxylic acid?
The canonical SMILES for 3-(3-naphthalen-1-yloxypropyl)-1-(pyridin-4-ylmethyl)indole-2-carboxylic acid is O=C(O)c1c(CCCOc2cccc3ccccc23)c2ccccc2n1Cc1ccncc1.
What is the InChIKey of 3-(3-naphthalen-1-yloxypropyl)-1-(pyridin-4-ylmethyl)indole-2-carboxylic acid?
The InChIKey is KFZALUJUCUYYIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N2O3/c31-28(32)27-24(11-6-18-33-26-13-5-8-21-7-1-2-9-22(21)26)23-10-3-4-12-25(23)30(27)19-20-14-16-29-17-15-20/h1-5,7-10,12-17H,6,11,18-19H2,(H,31,32).
What are the key properties of 3-(3-naphthalen-1-yloxypropyl)-1-(pyridin-4-ylmethyl)indole-2-carboxylic acid?
3-(3-naphthalen-1-yloxypropyl)-1-(pyridin-4-ylmethyl)indole-2-carboxylic acid has a molecular weight of 436.51 g/mol, XLogP of 5.95, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-naphthalen-1-yloxypropyl)-1-(pyridin-4-ylmethyl)indole-2-carboxylic acid is sourced from PubChem (CID 25102243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).