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

C23H21F3N2O4 — CID 11704978

IUPAC1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]indole-5-carboxylic acid
SMILESCCCc1c(OCCCn2ccc3cc(C(=O)O)ccc32)ccc2c(C(F)(F)F)noc12
InChIInChI=1S/C23H21F3N2O4/c1-2-4-16-19(8-6-17-20(16)32-27-21(17)23(24,25)26)31-12-3-10-28-11-9-14-13-15(22(29)30)5-7-18(14)28/h5-9,11,13H,2-4,10,12H2,1H3,(H,29,30)
InChIKeyWJPMVXGXXLNBEN-UHFFFAOYSA-N
MW446.43 g/mol
LogP5.92
Rot. Bonds8

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

1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]indole-5-carboxylic acid (PubChem CID 11704978) has the molecular formula C23H21F3N2O4 and a molecular weight of 446.43 g/mol. Its IUPAC name is 1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]indole-5-carboxylic acid.

Molecular Properties

Compound Name1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]indole-5-carboxylic acid
PubChem CID11704978
Molecular FormulaC23H21F3N2O4
Molecular Weight446.43 g/mol
Exact Mass446.15
IUPAC Name1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]indole-5-carboxylic acid
SMILESCCCc1c(OCCCn2ccc3cc(C(=O)O)ccc32)ccc2c(C(F)(F)F)noc12
InChIInChI=1S/C23H21F3N2O4/c1-2-4-16-19(8-6-17-20(16)32-27-21(17)23(24,25)26)31-12-3-10-28-11-9-14-13-15(22(29)30)5-7-18(14)28/h5-9,11,13H,2-4,10,12H2,1H3,(H,29,30)
InChIKeyWJPMVXGXXLNBEN-UHFFFAOYSA-N
XLogP5.92
TPSA77.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.43
LogP ≤ 55.92
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 1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]indole-5-carboxylic acid?
The IUPAC name of 1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]indole-5-carboxylic acid (CID 11704978) is 1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]indole-5-carboxylic acid.
What is the SMILES notation for 1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]indole-5-carboxylic acid?
The canonical SMILES for 1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]indole-5-carboxylic acid is CCCc1c(OCCCn2ccc3cc(C(=O)O)ccc32)ccc2c(C(F)(F)F)noc12.
What is the InChIKey of 1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]indole-5-carboxylic acid?
The InChIKey is WJPMVXGXXLNBEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N2O4/c1-2-4-16-19(8-6-17-20(16)32-27-21(17)23(24,25)26)31-12-3-10-28-11-9-14-13-15(22(29)30)5-7-18(14)28/h5-9,11,13H,2-4,10,12H2,1H3,(H,29,30).
What are the key properties of 1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]indole-5-carboxylic acid?
1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]indole-5-carboxylic acid has a molecular weight of 446.43 g/mol, XLogP of 5.92, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]indole-5-carboxylic acid is sourced from PubChem (CID 11704978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).