3-[3-amino-5-(1H-indol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid

C25H21F3N2O3 — CID 22558744

IUPAC3-[3-amino-5-(1H-indol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid
SMILESNc1cc(CCC(=O)O)cc(-c2ccc3[nH]ccc3c2)c1OCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H21F3N2O3/c26-25(27,28)19-5-1-15(2-6-19)14-33-24-20(11-16(12-21(24)29)3-8-23(31)32)17-4-7-22-18(13-17)9-10-30-22/h1-2,4-7,9-13,30H,3,8,14,29H2,(H,31,32)
InChIKeyWPCCSAOFCVENMK-UHFFFAOYSA-N
MW454.45 g/mol
LogP6.03
Rot. Bonds7

About 3-[3-amino-5-(1H-indol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid

3-[3-amino-5-(1H-indol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid (PubChem CID 22558744) has the molecular formula C25H21F3N2O3 and a molecular weight of 454.45 g/mol. Its IUPAC name is 3-[3-amino-5-(1H-indol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-amino-5-(1H-indol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid
PubChem CID22558744
Molecular FormulaC25H21F3N2O3
Molecular Weight454.45 g/mol
Exact Mass454.15
IUPAC Name3-[3-amino-5-(1H-indol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid
SMILESNc1cc(CCC(=O)O)cc(-c2ccc3[nH]ccc3c2)c1OCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H21F3N2O3/c26-25(27,28)19-5-1-15(2-6-19)14-33-24-20(11-16(12-21(24)29)3-8-23(31)32)17-4-7-22-18(13-17)9-10-30-22/h1-2,4-7,9-13,30H,3,8,14,29H2,(H,31,32)
InChIKeyWPCCSAOFCVENMK-UHFFFAOYSA-N
XLogP6.03
TPSA88.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.45
LogP ≤ 56.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(1S)-5-{3-[4-(1H-indol-6-yl)phenoxy]propoxy}-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 16110438
4-(3-Isopropyl-1H-indol-5-yloxy)-3,5-bis-trifluoromethylphenylacetic acid
CID 9803551
(E)-3-[3-(3,5-Di-tert-butyl-2-propoxy-phenyl)-1H-indol-5-yl]-but-2-enoic acid
CID 10225690
(E)-3-[3-(2-Butoxy-3,5-diisopropyl-phenyl)-1H-indol-5-yl]-but-2-enoic acid
CID 10274512
(E)-3-[3-(2-Butoxy-3,5-di-tert-butyl-phenyl)-1H-indol-5-yl]-but-2-enoic acid
CID 10276434
3-[4-(3-Isopropyl-1H-indol-5-yloxy)-3,5-bis-trifluoromethyl-phenyl]-propionic acid
CID 10298167
(E)-3-{3-[3,5-Di-tert-butyl-2-(2,2-difluoro-ethoxy)-phenyl]-1H-indol-5-yl}-but-2-enoic acid
CID 10298831
4-{2-[3-[1-(4-Methylbenzyl)indol-5-yl]isocrotonoylamino]phenoxy}butyric acid
CID 10345162
4-[2-[[(E)-3-[1-[phenyl-[4-(trifluoromethyl)phenyl]methyl]indol-5-yl]but-2-enoyl]amino]phenoxy]butanoic acid
CID 10371569
4-{2-[3-[1-(4-Trifluoromethylbenzyl)indol-5-yl]isocrotonoylamino]phenoxy}butyric acid
CID 10459819
2-Amino-2-(hydroxymethyl)propane-1,3-diol;3-[1-[4-(difluoromethoxy)phenyl]-3-(2-phenylethyl)indol-5-yl]propanoic acid
CID 24970329
4-(2-(2-Carboxy-ethyl)-3-{6-[3''-fluoro-5-(1H-indol-5-yl)-biphenyl-3-yloxy]-hexyl}-phenoxy)-butyric acid
CID 46888200

Frequently Asked Questions

What is the IUPAC name of 3-[3-amino-5-(1H-indol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid?
The IUPAC name of 3-[3-amino-5-(1H-indol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid (CID 22558744) is 3-[3-amino-5-(1H-indol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-amino-5-(1H-indol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[3-amino-5-(1H-indol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid is Nc1cc(CCC(=O)O)cc(-c2ccc3[nH]ccc3c2)c1OCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-[3-amino-5-(1H-indol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid?
The InChIKey is WPCCSAOFCVENMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N2O3/c26-25(27,28)19-5-1-15(2-6-19)14-33-24-20(11-16(12-21(24)29)3-8-23(31)32)17-4-7-22-18(13-17)9-10-30-22/h1-2,4-7,9-13,30H,3,8,14,29H2,(H,31,32).
What are the key properties of 3-[3-amino-5-(1H-indol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid?
3-[3-amino-5-(1H-indol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid has a molecular weight of 454.45 g/mol, XLogP of 6.03, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-amino-5-(1H-indol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 22558744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).