1-(3-naphthalen-1-yloxypropyl)-3-[2-(trifluoromethyl)phenyl]indole-2-carboxylic acid

C29H22F3NO3 — CID 25100894

IUPAC1-(3-naphthalen-1-yloxypropyl)-3-[2-(trifluoromethyl)phenyl]indole-2-carboxylic acid
SMILESO=C(O)c1c(-c2ccccc2C(F)(F)F)c2ccccc2n1CCCOc1cccc2ccccc12
InChIInChI=1S/C29H22F3NO3/c30-29(31,32)23-14-5-3-12-21(23)26-22-13-4-6-15-24(22)33(27(26)28(34)35)17-8-18-36-25-16-7-10-19-9-1-2-11-20(19)25/h1-7,9-16H,8,17-18H2,(H,34,35)
InChIKeyMOIINNOLRVDNQW-UHFFFAOYSA-N
MW489.49 g/mol
LogP7.65
Rot. Bonds7

About 1-(3-naphthalen-1-yloxypropyl)-3-[2-(trifluoromethyl)phenyl]indole-2-carboxylic acid

1-(3-naphthalen-1-yloxypropyl)-3-[2-(trifluoromethyl)phenyl]indole-2-carboxylic acid (PubChem CID 25100894) has the molecular formula C29H22F3NO3 and a molecular weight of 489.49 g/mol. Its IUPAC name is 1-(3-naphthalen-1-yloxypropyl)-3-[2-(trifluoromethyl)phenyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name1-(3-naphthalen-1-yloxypropyl)-3-[2-(trifluoromethyl)phenyl]indole-2-carboxylic acid
PubChem CID25100894
Molecular FormulaC29H22F3NO3
Molecular Weight489.49 g/mol
Exact Mass489.16
IUPAC Name1-(3-naphthalen-1-yloxypropyl)-3-[2-(trifluoromethyl)phenyl]indole-2-carboxylic acid
SMILESO=C(O)c1c(-c2ccccc2C(F)(F)F)c2ccccc2n1CCCOc1cccc2ccccc12
InChIInChI=1S/C29H22F3NO3/c30-29(31,32)23-14-5-3-12-21(23)26-22-13-4-6-15-24(22)33(27(26)28(34)35)17-8-18-36-25-16-7-10-19-9-1-2-11-20(19)25/h1-7,9-16H,8,17-18H2,(H,34,35)
InChIKeyMOIINNOLRVDNQW-UHFFFAOYSA-N
XLogP7.65
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.49
LogP ≤ 57.65
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 1-(3-naphthalen-1-yloxypropyl)-3-[2-(trifluoromethyl)phenyl]indole-2-carboxylic acid?
The IUPAC name of 1-(3-naphthalen-1-yloxypropyl)-3-[2-(trifluoromethyl)phenyl]indole-2-carboxylic acid (CID 25100894) is 1-(3-naphthalen-1-yloxypropyl)-3-[2-(trifluoromethyl)phenyl]indole-2-carboxylic acid.
What is the SMILES notation for 1-(3-naphthalen-1-yloxypropyl)-3-[2-(trifluoromethyl)phenyl]indole-2-carboxylic acid?
The canonical SMILES for 1-(3-naphthalen-1-yloxypropyl)-3-[2-(trifluoromethyl)phenyl]indole-2-carboxylic acid is O=C(O)c1c(-c2ccccc2C(F)(F)F)c2ccccc2n1CCCOc1cccc2ccccc12.
What is the InChIKey of 1-(3-naphthalen-1-yloxypropyl)-3-[2-(trifluoromethyl)phenyl]indole-2-carboxylic acid?
The InChIKey is MOIINNOLRVDNQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F3NO3/c30-29(31,32)23-14-5-3-12-21(23)26-22-13-4-6-15-24(22)33(27(26)28(34)35)17-8-18-36-25-16-7-10-19-9-1-2-11-20(19)25/h1-7,9-16H,8,17-18H2,(H,34,35).
What are the key properties of 1-(3-naphthalen-1-yloxypropyl)-3-[2-(trifluoromethyl)phenyl]indole-2-carboxylic acid?
1-(3-naphthalen-1-yloxypropyl)-3-[2-(trifluoromethyl)phenyl]indole-2-carboxylic acid has a molecular weight of 489.49 g/mol, XLogP of 7.65, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-naphthalen-1-yloxypropyl)-3-[2-(trifluoromethyl)phenyl]indole-2-carboxylic acid is sourced from PubChem (CID 25100894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).