2-[5-[3-(5-benzyl-1H-1,2,4-triazol-3-yl)phenoxy]-1H-indol-4-yl]acetic acid

C25H20N4O3 — CID 167504521

IUPAC2-[5-[3-(5-benzyl-1H-1,2,4-triazol-3-yl)phenoxy]-1H-indol-4-yl]acetic acid
SMILESO=C(O)Cc1c(Oc2cccc(-c3n[nH]c(Cc4ccccc4)n3)c2)ccc2[nH]ccc12
InChIInChI=1S/C25H20N4O3/c30-24(31)15-20-19-11-12-26-21(19)9-10-22(20)32-18-8-4-7-17(14-18)25-27-23(28-29-25)13-16-5-2-1-3-6-16/h1-12,14,26H,13,15H2,(H,30,31)(H,27,28,29)
InChIKeyFZNQJSSSWMYUPG-UHFFFAOYSA-N
MW424.46 g/mol
LogP4.96
Rot. Bonds7

About 2-[5-[3-(5-benzyl-1H-1,2,4-triazol-3-yl)phenoxy]-1H-indol-4-yl]acetic acid

2-[5-[3-(5-benzyl-1H-1,2,4-triazol-3-yl)phenoxy]-1H-indol-4-yl]acetic acid (PubChem CID 167504521) has the molecular formula C25H20N4O3 and a molecular weight of 424.46 g/mol. Its IUPAC name is 2-[5-[3-(5-benzyl-1H-1,2,4-triazol-3-yl)phenoxy]-1H-indol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[3-(5-benzyl-1H-1,2,4-triazol-3-yl)phenoxy]-1H-indol-4-yl]acetic acid
PubChem CID167504521
Molecular FormulaC25H20N4O3
Molecular Weight424.46 g/mol
Exact Mass424.15
IUPAC Name2-[5-[3-(5-benzyl-1H-1,2,4-triazol-3-yl)phenoxy]-1H-indol-4-yl]acetic acid
SMILESO=C(O)Cc1c(Oc2cccc(-c3n[nH]c(Cc4ccccc4)n3)c2)ccc2[nH]ccc12
InChIInChI=1S/C25H20N4O3/c30-24(31)15-20-19-11-12-26-21(19)9-10-22(20)32-18-8-4-7-17(14-18)25-27-23(28-29-25)13-16-5-2-1-3-6-16/h1-12,14,26H,13,15H2,(H,30,31)(H,27,28,29)
InChIKeyFZNQJSSSWMYUPG-UHFFFAOYSA-N
XLogP4.96
TPSA103.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[5-[3-(5-benzyl-1H-1,2,4-triazol-3-yl)phenoxy]-1H-indol-4-yl]-N-(trifluoromethylsulfanyl)acetamide
CID 167504747
5-[3-(5-benzyl-1H-1,2,4-triazol-3-yl)phenoxy]-1H-pyrrolo[3,2-b]pyridine
CID 167504578
7-[3-[[3-[3-(1H-indol-5-yloxy)phenyl]-1H-1,2,4-triazol-5-yl]methyl]phenyl]heptanoic acid
CID 167505454
2-[3-[[3-[3-[(4,6-difluoro-1H-indol-5-yl)oxy]phenyl]-1H-1,2,4-triazol-5-yl]methyl]phenyl]sulfanylacetic acid
CID 167505801
methyl 5-[3-(5-benzoyl-1H-1,2,4-triazol-3-yl)phenoxy]-1H-indole-4-carboxylate
CID 167504668
2-[3-[[3-[3-[[4-(hydroxymethyl)-1H-indol-5-yl]oxy]phenyl]pyrazol-1-yl]methyl]phenyl]acetic acid
CID 167505142
3-(5-benzyl-1H-1,2,4-triazol-3-yl)aniline
CID 82568454
3-[3-[[3-[2-fluoro-5-[(6-fluoro-4-methyl-1H-indol-5-yl)oxy]phenyl]-1H-1,2,4-triazol-5-yl]methyl]phenyl]propanoic acid
CID 167504997
4-(5-benzyl-1H-1,2,4-triazol-3-yl)phenol
CID 918324
[2-[3-[[4-(hydroxymethyl)-1H-indol-5-yl]oxy]phenyl]-1H-imidazol-5-yl]-phenylmethanol
CID 167504498
methyl 3-[3-[[3-[3-[[4-(hydroxymethyl)-1H-indol-5-yl]oxy]phenyl]pyrazol-1-yl]methyl]phenyl]prop-2-enoate
CID 167505478
methyl 3-[(4-methyl-1H-indol-5-yl)oxy]benzoate
CID 167505464

Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-(5-benzyl-1H-1,2,4-triazol-3-yl)phenoxy]-1H-indol-4-yl]acetic acid?
The IUPAC name of 2-[5-[3-(5-benzyl-1H-1,2,4-triazol-3-yl)phenoxy]-1H-indol-4-yl]acetic acid (CID 167504521) is 2-[5-[3-(5-benzyl-1H-1,2,4-triazol-3-yl)phenoxy]-1H-indol-4-yl]acetic acid.
What is the SMILES notation for 2-[5-[3-(5-benzyl-1H-1,2,4-triazol-3-yl)phenoxy]-1H-indol-4-yl]acetic acid?
The canonical SMILES for 2-[5-[3-(5-benzyl-1H-1,2,4-triazol-3-yl)phenoxy]-1H-indol-4-yl]acetic acid is O=C(O)Cc1c(Oc2cccc(-c3n[nH]c(Cc4ccccc4)n3)c2)ccc2[nH]ccc12.
What is the InChIKey of 2-[5-[3-(5-benzyl-1H-1,2,4-triazol-3-yl)phenoxy]-1H-indol-4-yl]acetic acid?
The InChIKey is FZNQJSSSWMYUPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O3/c30-24(31)15-20-19-11-12-26-21(19)9-10-22(20)32-18-8-4-7-17(14-18)25-27-23(28-29-25)13-16-5-2-1-3-6-16/h1-12,14,26H,13,15H2,(H,30,31)(H,27,28,29).
What are the key properties of 2-[5-[3-(5-benzyl-1H-1,2,4-triazol-3-yl)phenoxy]-1H-indol-4-yl]acetic acid?
2-[5-[3-(5-benzyl-1H-1,2,4-triazol-3-yl)phenoxy]-1H-indol-4-yl]acetic acid has a molecular weight of 424.46 g/mol, XLogP of 4.96, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-(5-benzyl-1H-1,2,4-triazol-3-yl)phenoxy]-1H-indol-4-yl]acetic acid is sourced from PubChem (CID 167504521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).