3-[3-(1-methylindazol-5-yl)-4-[2-[2-(trifluoromethyl)phenyl]ethoxy]phenyl]propanoic acid

C26H23F3N2O3 — CID 22558653

IUPAC3-[3-(1-methylindazol-5-yl)-4-[2-[2-(trifluoromethyl)phenyl]ethoxy]phenyl]propanoic acid
SMILESCn1ncc2cc(-c3cc(CCC(=O)O)ccc3OCCc3ccccc3C(F)(F)F)ccc21
InChIInChI=1S/C26H23F3N2O3/c1-31-23-9-8-19(15-20(23)16-30-31)21-14-17(7-11-25(32)33)6-10-24(21)34-13-12-18-4-2-3-5-22(18)26(27,28)29/h2-6,8-10,14-16H,7,11-13H2,1H3,(H,32,33)
InChIKeyAFDGIFWYQDQVNH-UHFFFAOYSA-N
MW468.48 g/mol
LogP5.90
Rot. Bonds8

About 3-[3-(1-methylindazol-5-yl)-4-[2-[2-(trifluoromethyl)phenyl]ethoxy]phenyl]propanoic acid

3-[3-(1-methylindazol-5-yl)-4-[2-[2-(trifluoromethyl)phenyl]ethoxy]phenyl]propanoic acid (PubChem CID 22558653) has the molecular formula C26H23F3N2O3 and a molecular weight of 468.48 g/mol. Its IUPAC name is 3-[3-(1-methylindazol-5-yl)-4-[2-[2-(trifluoromethyl)phenyl]ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-(1-methylindazol-5-yl)-4-[2-[2-(trifluoromethyl)phenyl]ethoxy]phenyl]propanoic acid
PubChem CID22558653
Molecular FormulaC26H23F3N2O3
Molecular Weight468.48 g/mol
Exact Mass468.17
IUPAC Name3-[3-(1-methylindazol-5-yl)-4-[2-[2-(trifluoromethyl)phenyl]ethoxy]phenyl]propanoic acid
SMILESCn1ncc2cc(-c3cc(CCC(=O)O)ccc3OCCc3ccccc3C(F)(F)F)ccc21
InChIInChI=1S/C26H23F3N2O3/c1-31-23-9-8-19(15-20(23)16-30-31)21-14-17(7-11-25(32)33)6-10-24(21)34-13-12-18-4-2-3-5-22(18)26(27,28)29/h2-6,8-10,14-16H,7,11-13H2,1H3,(H,32,33)
InChIKeyAFDGIFWYQDQVNH-UHFFFAOYSA-N
XLogP5.90
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.48
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-[[2-(4-Ethylphenyl)pyrazol-3-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
CID 59455584
4-[3-Methyl-2-[(3-methylphenyl)methyl]indazol-6-yl]oxycyclohexane-1-carboxylic acid
CID 162654156
1-(3-(4-octylphenoxy)-2-oxopropyl)-1H-indazole-5-carboxylic acid
CID 44138105
5-(2-Ethoxyphenyl)-1-(4-fluorophenyl)indazole
CID 46830800
3-[[4-[3-Methyl-1-[5-[4-(trifluoromethoxy)phenyl]indazol-1-yl]butyl]benzoyl]amino]propanoic acid
CID 155541176
(E)-4-methyl-6-[2-[[4-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl]phenoxy]hex-4-enoic acid
CID 156019151
2-[3-[5-fluoro-2-[3-(3-methylindazol-1-yl)propanoyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid
CID 71611552
2-[3-[5-fluoro-2-[3-(5-fluoroindazol-1-yl)propanoyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid
CID 89649080
2-[3-[5-fluoro-2-(3-indazol-1-ylpropanoyl)-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid
CID 89649359
2-[2-[[4-[3-(Aminomethyl)-2-fluorophenyl]-2-(cyclopropylmethyl)indazol-6-yl]methoxy]phenyl]acetic acid
CID 139560830
2-[2-[[4-[3-(Aminomethyl)-2-fluorophenyl]-2-methylindazol-6-yl]methoxy]phenyl]acetic acid
CID 139561108
2-[2-[[4-[2-(Aminomethyl)-3-fluoro-4-pyridinyl]-1-methylindazol-6-yl]methoxy]phenyl]acetic acid
CID 139561168

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1-methylindazol-5-yl)-4-[2-[2-(trifluoromethyl)phenyl]ethoxy]phenyl]propanoic acid?
The IUPAC name of 3-[3-(1-methylindazol-5-yl)-4-[2-[2-(trifluoromethyl)phenyl]ethoxy]phenyl]propanoic acid (CID 22558653) is 3-[3-(1-methylindazol-5-yl)-4-[2-[2-(trifluoromethyl)phenyl]ethoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-(1-methylindazol-5-yl)-4-[2-[2-(trifluoromethyl)phenyl]ethoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[3-(1-methylindazol-5-yl)-4-[2-[2-(trifluoromethyl)phenyl]ethoxy]phenyl]propanoic acid is Cn1ncc2cc(-c3cc(CCC(=O)O)ccc3OCCc3ccccc3C(F)(F)F)ccc21.
What is the InChIKey of 3-[3-(1-methylindazol-5-yl)-4-[2-[2-(trifluoromethyl)phenyl]ethoxy]phenyl]propanoic acid?
The InChIKey is AFDGIFWYQDQVNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N2O3/c1-31-23-9-8-19(15-20(23)16-30-31)21-14-17(7-11-25(32)33)6-10-24(21)34-13-12-18-4-2-3-5-22(18)26(27,28)29/h2-6,8-10,14-16H,7,11-13H2,1H3,(H,32,33).
What are the key properties of 3-[3-(1-methylindazol-5-yl)-4-[2-[2-(trifluoromethyl)phenyl]ethoxy]phenyl]propanoic acid?
3-[3-(1-methylindazol-5-yl)-4-[2-[2-(trifluoromethyl)phenyl]ethoxy]phenyl]propanoic acid has a molecular weight of 468.48 g/mol, XLogP of 5.90, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1-methylindazol-5-yl)-4-[2-[2-(trifluoromethyl)phenyl]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 22558653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).