2-[1-(3-naphthalen-1-yloxypropyl)indol-4-yl]benzoic acid

C28H23NO3 — CID 163196397

IUPAC2-[1-(3-naphthalen-1-yloxypropyl)indol-4-yl]benzoic acid
SMILESO=C(O)c1ccccc1-c1cccc2c1ccn2CCCOc1cccc2ccccc12
InChIInChI=1S/C28H23NO3/c30-28(31)25-12-4-3-11-23(25)22-13-6-14-26-24(22)16-18-29(26)17-7-19-32-27-15-5-9-20-8-1-2-10-21(20)27/h1-6,8-16,18H,7,17,19H2,(H,30,31)
InChIKeyZWXUHEMCQWSXNT-UHFFFAOYSA-N
MW421.50 g/mol
LogP6.63
Rot. Bonds7

About 2-[1-(3-naphthalen-1-yloxypropyl)indol-4-yl]benzoic acid

2-[1-(3-naphthalen-1-yloxypropyl)indol-4-yl]benzoic acid (PubChem CID 163196397) has the molecular formula C28H23NO3 and a molecular weight of 421.50 g/mol. Its IUPAC name is 2-[1-(3-naphthalen-1-yloxypropyl)indol-4-yl]benzoic acid.

Molecular Properties

Compound Name2-[1-(3-naphthalen-1-yloxypropyl)indol-4-yl]benzoic acid
PubChem CID163196397
Molecular FormulaC28H23NO3
Molecular Weight421.50 g/mol
Exact Mass421.17
IUPAC Name2-[1-(3-naphthalen-1-yloxypropyl)indol-4-yl]benzoic acid
SMILESO=C(O)c1ccccc1-c1cccc2c1ccn2CCCOc1cccc2ccccc12
InChIInChI=1S/C28H23NO3/c30-28(31)25-12-4-3-11-23(25)22-13-6-14-26-24(22)16-18-29(26)17-7-19-32-27-15-5-9-20-8-1-2-10-21(20)27/h1-6,8-16,18H,7,17,19H2,(H,30,31)
InChIKeyZWXUHEMCQWSXNT-UHFFFAOYSA-N
XLogP6.63
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.50
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-naphthalen-1-yloxypropyl)indol-4-yl]benzoic acid?
The IUPAC name of 2-[1-(3-naphthalen-1-yloxypropyl)indol-4-yl]benzoic acid (CID 163196397) is 2-[1-(3-naphthalen-1-yloxypropyl)indol-4-yl]benzoic acid.
What is the SMILES notation for 2-[1-(3-naphthalen-1-yloxypropyl)indol-4-yl]benzoic acid?
The canonical SMILES for 2-[1-(3-naphthalen-1-yloxypropyl)indol-4-yl]benzoic acid is O=C(O)c1ccccc1-c1cccc2c1ccn2CCCOc1cccc2ccccc12.
What is the InChIKey of 2-[1-(3-naphthalen-1-yloxypropyl)indol-4-yl]benzoic acid?
The InChIKey is ZWXUHEMCQWSXNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23NO3/c30-28(31)25-12-4-3-11-23(25)22-13-6-14-26-24(22)16-18-29(26)17-7-19-32-27-15-5-9-20-8-1-2-10-21(20)27/h1-6,8-16,18H,7,17,19H2,(H,30,31).
What are the key properties of 2-[1-(3-naphthalen-1-yloxypropyl)indol-4-yl]benzoic acid?
2-[1-(3-naphthalen-1-yloxypropyl)indol-4-yl]benzoic acid has a molecular weight of 421.50 g/mol, XLogP of 6.63, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-naphthalen-1-yloxypropyl)indol-4-yl]benzoic acid is sourced from PubChem (CID 163196397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).