1-[3-[4-(trifluoromethoxy)phenyl]propanoyl]-2,3-dihydroindole-3-carboxylic acid

C19H16F3NO4 — CID 120691713

IUPAC1-[3-[4-(trifluoromethoxy)phenyl]propanoyl]-2,3-dihydroindole-3-carboxylic acid
SMILESO=C(O)C1CN(C(=O)CCc2ccc(OC(F)(F)F)cc2)c2ccccc21
InChIInChI=1S/C19H16F3NO4/c20-19(21,22)27-13-8-5-12(6-9-13)7-10-17(24)23-11-15(18(25)26)14-3-1-2-4-16(14)23/h1-6,8-9,15H,7,10-11H2,(H,25,26)
InChIKeyQXLIAOYBFSJNBO-UHFFFAOYSA-N
MW379.33 g/mol
LogP3.73
Rot. Bonds5

About 1-[3-[4-(trifluoromethoxy)phenyl]propanoyl]-2,3-dihydroindole-3-carboxylic acid

1-[3-[4-(trifluoromethoxy)phenyl]propanoyl]-2,3-dihydroindole-3-carboxylic acid (PubChem CID 120691713) has the molecular formula C19H16F3NO4 and a molecular weight of 379.33 g/mol. Its IUPAC name is 1-[3-[4-(trifluoromethoxy)phenyl]propanoyl]-2,3-dihydroindole-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-[4-(trifluoromethoxy)phenyl]propanoyl]-2,3-dihydroindole-3-carboxylic acid
PubChem CID120691713
Molecular FormulaC19H16F3NO4
Molecular Weight379.33 g/mol
Exact Mass379.10
IUPAC Name1-[3-[4-(trifluoromethoxy)phenyl]propanoyl]-2,3-dihydroindole-3-carboxylic acid
SMILESO=C(O)C1CN(C(=O)CCc2ccc(OC(F)(F)F)cc2)c2ccccc21
InChIInChI=1S/C19H16F3NO4/c20-19(21,22)27-13-8-5-12(6-9-13)7-10-17(24)23-11-15(18(25)26)14-3-1-2-4-16(14)23/h1-6,8-9,15H,7,10-11H2,(H,25,26)
InChIKeyQXLIAOYBFSJNBO-UHFFFAOYSA-N
XLogP3.73
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.33
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-[4-(difluoromethoxy)phenyl]propanoyl]-2,3-dihydroindole-3-carboxylic acid
CID 120691751
(3S)-1-[3-(3-methoxyphenyl)propanoyl]-2,3-dihydroindole-3-carboxylic acid
CID 124609743
1-(3-thiophen-3-ylpropanoyl)-2,3-dihydroindole-3-carboxylic acid
CID 120691292
1-(2,2,2-trifluoroacetyl)-2,3-dihydroindole-3-carboxylic acid
CID 80564111
1-[4-(methylamino)butanoyl]-2,3-dihydroindole-3-carboxylic acid
CID 80565125
1-[3-(methylamino)propanoyl]-2,3-dihydroindole-3-carboxylic acid
CID 80565144
1-[4-(4-ethylphenyl)-4-oxobutanoyl]-2,3-dihydroindole-3-carboxylic acid
CID 120691460
1-(3-ethoxypropanoyl)-2,3-dihydroindole-3-carboxylic acid
CID 80564008
1-[3-[4-(trifluoromethoxy)phenyl]propanoyl]-3,4-dihydro-2H-quinoline-5-carboxamide
CID 86777202
1-[3-(2-amino-2-oxoethyl)sulfanylpropanoyl]-2,3-dihydroindole-3-carboxylic acid
CID 80562954
1-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-[4-(trifluoromethoxy)phenyl]propan-1-one;dihydrochloride
CID 118599221
1-(5-aminohexanoyl)-2,3-dihydroindole-3-carboxylic acid
CID 82851509

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(trifluoromethoxy)phenyl]propanoyl]-2,3-dihydroindole-3-carboxylic acid?
The IUPAC name of 1-[3-[4-(trifluoromethoxy)phenyl]propanoyl]-2,3-dihydroindole-3-carboxylic acid (CID 120691713) is 1-[3-[4-(trifluoromethoxy)phenyl]propanoyl]-2,3-dihydroindole-3-carboxylic acid.
What is the SMILES notation for 1-[3-[4-(trifluoromethoxy)phenyl]propanoyl]-2,3-dihydroindole-3-carboxylic acid?
The canonical SMILES for 1-[3-[4-(trifluoromethoxy)phenyl]propanoyl]-2,3-dihydroindole-3-carboxylic acid is O=C(O)C1CN(C(=O)CCc2ccc(OC(F)(F)F)cc2)c2ccccc21.
What is the InChIKey of 1-[3-[4-(trifluoromethoxy)phenyl]propanoyl]-2,3-dihydroindole-3-carboxylic acid?
The InChIKey is QXLIAOYBFSJNBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3NO4/c20-19(21,22)27-13-8-5-12(6-9-13)7-10-17(24)23-11-15(18(25)26)14-3-1-2-4-16(14)23/h1-6,8-9,15H,7,10-11H2,(H,25,26).
What are the key properties of 1-[3-[4-(trifluoromethoxy)phenyl]propanoyl]-2,3-dihydroindole-3-carboxylic acid?
1-[3-[4-(trifluoromethoxy)phenyl]propanoyl]-2,3-dihydroindole-3-carboxylic acid has a molecular weight of 379.33 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(trifluoromethoxy)phenyl]propanoyl]-2,3-dihydroindole-3-carboxylic acid is sourced from PubChem (CID 120691713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).