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

C24H23F3N2O5 — CID 11583743

IUPAC2-[2-oxo-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3H-indol-5-yl]acetic acid
SMILESCCCc1c(OCCCN2C(=O)Cc3cc(CC(=O)O)ccc32)ccc2c(C(F)(F)F)noc12
InChIInChI=1S/C24H23F3N2O5/c1-2-4-16-19(8-6-17-22(16)34-28-23(17)24(25,26)27)33-10-3-9-29-18-7-5-14(12-21(31)32)11-15(18)13-20(29)30/h5-8,11H,2-4,9-10,12-13H2,1H3,(H,31,32)
InChIKeyWRGYDZSMTYBYJC-UHFFFAOYSA-N
MW476.45 g/mol
LogP4.78
Rot. Bonds9

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

2-[2-oxo-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3H-indol-5-yl]acetic acid (PubChem CID 11583743) has the molecular formula C24H23F3N2O5 and a molecular weight of 476.45 g/mol. Its IUPAC name is 2-[2-oxo-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3H-indol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-oxo-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3H-indol-5-yl]acetic acid
PubChem CID11583743
Molecular FormulaC24H23F3N2O5
Molecular Weight476.45 g/mol
Exact Mass476.16
IUPAC Name2-[2-oxo-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3H-indol-5-yl]acetic acid
SMILESCCCc1c(OCCCN2C(=O)Cc3cc(CC(=O)O)ccc32)ccc2c(C(F)(F)F)noc12
InChIInChI=1S/C24H23F3N2O5/c1-2-4-16-19(8-6-17-22(16)34-28-23(17)24(25,26)27)33-10-3-9-29-18-7-5-14(12-21(31)32)11-15(18)13-20(29)30/h5-8,11H,2-4,9-10,12-13H2,1H3,(H,31,32)
InChIKeyWRGYDZSMTYBYJC-UHFFFAOYSA-N
XLogP4.78
TPSA92.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.45
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3H-indol-5-yl]acetic acid?
The IUPAC name of 2-[2-oxo-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3H-indol-5-yl]acetic acid (CID 11583743) is 2-[2-oxo-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3H-indol-5-yl]acetic acid.
What is the SMILES notation for 2-[2-oxo-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3H-indol-5-yl]acetic acid?
The canonical SMILES for 2-[2-oxo-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3H-indol-5-yl]acetic acid is CCCc1c(OCCCN2C(=O)Cc3cc(CC(=O)O)ccc32)ccc2c(C(F)(F)F)noc12.
What is the InChIKey of 2-[2-oxo-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3H-indol-5-yl]acetic acid?
The InChIKey is WRGYDZSMTYBYJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N2O5/c1-2-4-16-19(8-6-17-22(16)34-28-23(17)24(25,26)27)33-10-3-9-29-18-7-5-14(12-21(31)32)11-15(18)13-20(29)30/h5-8,11H,2-4,9-10,12-13H2,1H3,(H,31,32).
What are the key properties of 2-[2-oxo-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3H-indol-5-yl]acetic acid?
2-[2-oxo-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3H-indol-5-yl]acetic acid has a molecular weight of 476.45 g/mol, XLogP of 4.78, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3H-indol-5-yl]acetic acid is sourced from PubChem (CID 11583743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).