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

C23H21F3N2O5 — CID 11655575

IUPAC2-oxo-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3H-indole-5-carboxylic acid
SMILESCCCc1c(OCCCN2C(=O)Cc3cc(C(=O)O)ccc32)ccc2c(C(F)(F)F)noc12
InChIInChI=1S/C23H21F3N2O5/c1-2-4-15-18(8-6-16-20(15)33-27-21(16)23(24,25)26)32-10-3-9-28-17-7-5-13(22(30)31)11-14(17)12-19(28)29/h5-8,11H,2-4,9-10,12H2,1H3,(H,30,31)
InChIKeyJBHHUSIDAMWIJB-UHFFFAOYSA-N
MW462.42 g/mol
LogP4.86
Rot. Bonds8

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

2-oxo-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3H-indole-5-carboxylic acid (PubChem CID 11655575) has the molecular formula C23H21F3N2O5 and a molecular weight of 462.42 g/mol. Its IUPAC name is 2-oxo-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3H-indole-5-carboxylic acid.

Molecular Properties

Compound Name2-oxo-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3H-indole-5-carboxylic acid
PubChem CID11655575
Molecular FormulaC23H21F3N2O5
Molecular Weight462.42 g/mol
Exact Mass462.14
IUPAC Name2-oxo-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3H-indole-5-carboxylic acid
SMILESCCCc1c(OCCCN2C(=O)Cc3cc(C(=O)O)ccc32)ccc2c(C(F)(F)F)noc12
InChIInChI=1S/C23H21F3N2O5/c1-2-4-15-18(8-6-16-20(15)33-27-21(16)23(24,25)26)32-10-3-9-28-17-7-5-13(22(30)31)11-14(17)12-19(28)29/h5-8,11H,2-4,9-10,12H2,1H3,(H,30,31)
InChIKeyJBHHUSIDAMWIJB-UHFFFAOYSA-N
XLogP4.86
TPSA92.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.42
LogP ≤ 54.86
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-oxo-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3H-indole-5-carboxylic acid?
The IUPAC name of 2-oxo-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3H-indole-5-carboxylic acid (CID 11655575) is 2-oxo-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3H-indole-5-carboxylic acid.
What is the SMILES notation for 2-oxo-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3H-indole-5-carboxylic acid?
The canonical SMILES for 2-oxo-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3H-indole-5-carboxylic acid is CCCc1c(OCCCN2C(=O)Cc3cc(C(=O)O)ccc32)ccc2c(C(F)(F)F)noc12.
What is the InChIKey of 2-oxo-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3H-indole-5-carboxylic acid?
The InChIKey is JBHHUSIDAMWIJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N2O5/c1-2-4-15-18(8-6-16-20(15)33-27-21(16)23(24,25)26)32-10-3-9-28-17-7-5-13(22(30)31)11-14(17)12-19(28)29/h5-8,11H,2-4,9-10,12H2,1H3,(H,30,31).
What are the key properties of 2-oxo-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3H-indole-5-carboxylic acid?
2-oxo-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3H-indole-5-carboxylic acid has a molecular weight of 462.42 g/mol, XLogP of 4.86, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3H-indole-5-carboxylic acid is sourced from PubChem (CID 11655575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).