3-[3-(1-methylindol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid

C26H22F3NO3 — CID 22558790

IUPAC3-[3-(1-methylindol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid
SMILESCn1ccc2cc(-c3cc(CCC(=O)O)ccc3OCc3ccc(C(F)(F)F)cc3)ccc21
InChIInChI=1S/C26H22F3NO3/c1-30-13-12-20-15-19(6-9-23(20)30)22-14-17(5-11-25(31)32)4-10-24(22)33-16-18-2-7-21(8-3-18)26(27,28)29/h2-4,6-10,12-15H,5,11,16H2,1H3,(H,31,32)
InChIKeySEROJTLAWPVONS-UHFFFAOYSA-N
MW453.46 g/mol
LogP6.46
Rot. Bonds7

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

3-[3-(1-methylindol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid (PubChem CID 22558790) has the molecular formula C26H22F3NO3 and a molecular weight of 453.46 g/mol. Its IUPAC name is 3-[3-(1-methylindol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-(1-methylindol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid
PubChem CID22558790
Molecular FormulaC26H22F3NO3
Molecular Weight453.46 g/mol
Exact Mass453.16
IUPAC Name3-[3-(1-methylindol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid
SMILESCn1ccc2cc(-c3cc(CCC(=O)O)ccc3OCc3ccc(C(F)(F)F)cc3)ccc21
InChIInChI=1S/C26H22F3NO3/c1-30-13-12-20-15-19(6-9-23(20)30)22-14-17(5-11-25(31)32)4-10-24(22)33-16-18-2-7-21(8-3-18)26(27,28)29/h2-4,6-10,12-15H,5,11,16H2,1H3,(H,31,32)
InChIKeySEROJTLAWPVONS-UHFFFAOYSA-N
XLogP6.46
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.46
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[3-(1-methylindol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid with MolForge

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Related Compounds

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CID 6450819
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Gemilukast
CID 46830962
Benzeneacetic acid,4-[[3-[3-(phenylmethyl)-8-(trifluoromethyl)-4-quinolinyl]phenoxy]methyl]-
CID 11627859
((1S)-5-{3-[(1-methyl-1H-indol-5-yl)oxy]propoxy}-2,3-dihydro-1H-inden-1-yl)acetic acid
CID 24776388
2-[(1S)-5-{3-[(1-methyl-4-propyl-1H-indol-5-yl)oxy]propoxy}-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 24776391
1-[2-(2,5-dimethylphenoxy)ethyl]indole-3-carboxylic Acid
CID 7345532
4-(3-Isopropyl-1H-indol-5-yloxy)-3,5-bis-trifluoromethylphenylacetic acid
CID 9803551
4-(3-{4-[(S)-1-(4-Isobutyl-phenyl)-ethoxy]-benzoyl}-indol-1-yl)-butyric acid
CID 9805325
1,6-Bis(4-propan-2-yloxyphenyl)indole
CID 134179284
1-(3-(4-Octylphenoxy)-2-oxopropyl)indole-5-carboxylic acid
CID 11690325
4-[7-Propan-2-yl-8-propan-2-yloxy-1-(pyridin-3-ylmethyl)-4,5-dihydrobenzo[g]indol-3-yl]benzoic acid
CID 10254584

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1-methylindol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid?
The IUPAC name of 3-[3-(1-methylindol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid (CID 22558790) is 3-[3-(1-methylindol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-(1-methylindol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[3-(1-methylindol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid is Cn1ccc2cc(-c3cc(CCC(=O)O)ccc3OCc3ccc(C(F)(F)F)cc3)ccc21.
What is the InChIKey of 3-[3-(1-methylindol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid?
The InChIKey is SEROJTLAWPVONS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3NO3/c1-30-13-12-20-15-19(6-9-23(20)30)22-14-17(5-11-25(31)32)4-10-24(22)33-16-18-2-7-21(8-3-18)26(27,28)29/h2-4,6-10,12-15H,5,11,16H2,1H3,(H,31,32).
What are the key properties of 3-[3-(1-methylindol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid?
3-[3-(1-methylindol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid has a molecular weight of 453.46 g/mol, XLogP of 6.46, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1-methylindol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 22558790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).