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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Related Compounds

2-{5-[3-(6-Benzoyl-1-propylnaphthalen-2-yloxy)propoxy]indol-1-yl}ethanoic acid
CID 6102812
1-Naphthalenyl 1-((4-fluorophenyl)methyl)-1H-indole-3-carboxylate
CID 119025888
(3-carbamimidoylphenyl)methyl 5-(benzyloxy)-1-[(3-carbamimidoylphenyl)methyl]-1H-indole-2-carboxylate
CID 11082011
3-(3-(Naphthalen-1-yloxy)propyl)-1H-indole-2-carboxylic acid
CID 25100119
7-(2-Methylphenyl)-1-[2-(Morpholin-4-Yl)ethyl]-3-{3-[(Naphthalen-1-Yl)oxy]propyl}-1h-Indole-2-Carboxylic Acid
CID 25144061
7-(2-methylphenyl)-3-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]-1~{H}-indole-2-carboxylic acid
CID 68935925
1-[3-(Naphthalen-1-Yloxy)propyl]-5,6-Dihydro-4h-Pyrrolo[3,2,1-Ij]quinoline-2-Carboxylic Acid
CID 91754241
[4-[2-[7-(2-Methoxycarbonyl-5-phenylmethoxyindol-1-yl)heptoxy]-2-oxoethyl]phenyl]-trimethylazanium iodide
CID 9831523
1-Methyl-5-phenoxyindole-2-carboxylic acid
CID 4983876
1-Methyl-5-(3-methylphenoxy)indole-2-carboxylic acid
CID 5019869
ethyl 1-[3-(dimethylamino)propyl]-5-methoxy-3-phenyl-1H-indole-2-carboxylate hydrochloride
CID 2882769
5-[3-(1-Benzylpiperidin-4-yl)propoxy]-1-methylindole-2-carboxylic acid
CID 76325640

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).