2-[2-methyl-5-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propoxy]-1H-indol-3-yl]acetic acid

C25H25F3N2O5 — CID 59833666

IUPAC2-[2-methyl-5-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propoxy]-1H-indol-3-yl]acetic acid
SMILESCCCc1c(OCCCOc2ccc3[nH]c(C)c(CC(=O)O)c3c2)ccc2c(C(F)(F)F)noc12
InChIInChI=1S/C25H25F3N2O5/c1-3-5-16-21(9-7-17-23(16)35-30-24(17)25(26,27)28)34-11-4-10-33-15-6-8-20-19(12-15)18(13-22(31)32)14(2)29-20/h6-9,12,29H,3-5,10-11,13H2,1-2H3,(H,31,32)
InChIKeyAETXDOHPNBYZSR-UHFFFAOYSA-N
MW490.48 g/mol
LogP6.06
Rot. Bonds10

About 2-[2-methyl-5-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propoxy]-1H-indol-3-yl]acetic acid

2-[2-methyl-5-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propoxy]-1H-indol-3-yl]acetic acid (PubChem CID 59833666) has the molecular formula C25H25F3N2O5 and a molecular weight of 490.48 g/mol. Its IUPAC name is 2-[2-methyl-5-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propoxy]-1H-indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-5-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propoxy]-1H-indol-3-yl]acetic acid
PubChem CID59833666
Molecular FormulaC25H25F3N2O5
Molecular Weight490.48 g/mol
Exact Mass490.17
IUPAC Name2-[2-methyl-5-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propoxy]-1H-indol-3-yl]acetic acid
SMILESCCCc1c(OCCCOc2ccc3[nH]c(C)c(CC(=O)O)c3c2)ccc2c(C(F)(F)F)noc12
InChIInChI=1S/C25H25F3N2O5/c1-3-5-16-21(9-7-17-23(16)35-30-24(17)25(26,27)28)34-11-4-10-33-15-6-8-20-19(12-15)18(13-22(31)32)14(2)29-20/h6-9,12,29H,3-5,10-11,13H2,1-2H3,(H,31,32)
InChIKeyAETXDOHPNBYZSR-UHFFFAOYSA-N
XLogP6.06
TPSA97.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.48
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-5-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propoxy]-1H-indol-3-yl]acetic acid?
The IUPAC name of 2-[2-methyl-5-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propoxy]-1H-indol-3-yl]acetic acid (CID 59833666) is 2-[2-methyl-5-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propoxy]-1H-indol-3-yl]acetic acid.
What is the SMILES notation for 2-[2-methyl-5-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propoxy]-1H-indol-3-yl]acetic acid?
The canonical SMILES for 2-[2-methyl-5-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propoxy]-1H-indol-3-yl]acetic acid is CCCc1c(OCCCOc2ccc3[nH]c(C)c(CC(=O)O)c3c2)ccc2c(C(F)(F)F)noc12.
What is the InChIKey of 2-[2-methyl-5-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propoxy]-1H-indol-3-yl]acetic acid?
The InChIKey is AETXDOHPNBYZSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N2O5/c1-3-5-16-21(9-7-17-23(16)35-30-24(17)25(26,27)28)34-11-4-10-33-15-6-8-20-19(12-15)18(13-22(31)32)14(2)29-20/h6-9,12,29H,3-5,10-11,13H2,1-2H3,(H,31,32).
What are the key properties of 2-[2-methyl-5-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propoxy]-1H-indol-3-yl]acetic acid?
2-[2-methyl-5-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propoxy]-1H-indol-3-yl]acetic acid has a molecular weight of 490.48 g/mol, XLogP of 6.06, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-5-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propoxy]-1H-indol-3-yl]acetic acid is sourced from PubChem (CID 59833666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).