3-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]ethoxy]pyrido[1,2-a]indole-10-carboxylic acid

C26H19F3N2O4 — CID 10005365

IUPAC3-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]ethoxy]pyrido[1,2-a]indole-10-carboxylic acid
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)oc1C(C)Oc1ccc2c(C(=O)O)c3ccccn3c2c1
InChIInChI=1S/C26H19F3N2O4/c1-14-23(35-24(30-14)16-6-8-17(9-7-16)26(27,28)29)15(2)34-18-10-11-19-21(13-18)31-12-4-3-5-20(31)22(19)25(32)33/h3-13,15H,1-2H3,(H,32,33)
InChIKeyMMSPLZRYEYFKEG-UHFFFAOYSA-N
MW480.44 g/mol
LogP6.91
Rot. Bonds5

About 3-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]ethoxy]pyrido[1,2-a]indole-10-carboxylic acid

3-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]ethoxy]pyrido[1,2-a]indole-10-carboxylic acid (PubChem CID 10005365) has the molecular formula C26H19F3N2O4 and a molecular weight of 480.44 g/mol. Its IUPAC name is 3-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]ethoxy]pyrido[1,2-a]indole-10-carboxylic acid.

Molecular Properties

Compound Name3-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]ethoxy]pyrido[1,2-a]indole-10-carboxylic acid
PubChem CID10005365
Molecular FormulaC26H19F3N2O4
Molecular Weight480.44 g/mol
Exact Mass480.13
IUPAC Name3-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]ethoxy]pyrido[1,2-a]indole-10-carboxylic acid
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)oc1C(C)Oc1ccc2c(C(=O)O)c3ccccn3c2c1
InChIInChI=1S/C26H19F3N2O4/c1-14-23(35-24(30-14)16-6-8-17(9-7-16)26(27,28)29)15(2)34-18-10-11-19-21(13-18)31-12-4-3-5-20(31)22(19)25(32)33/h3-13,15H,1-2H3,(H,32,33)
InChIKeyMMSPLZRYEYFKEG-UHFFFAOYSA-N
XLogP6.91
TPSA76.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.44
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]ethoxy]pyrido[1,2-a]indole-10-carboxylic acid?
The IUPAC name of 3-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]ethoxy]pyrido[1,2-a]indole-10-carboxylic acid (CID 10005365) is 3-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]ethoxy]pyrido[1,2-a]indole-10-carboxylic acid.
What is the SMILES notation for 3-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]ethoxy]pyrido[1,2-a]indole-10-carboxylic acid?
The canonical SMILES for 3-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]ethoxy]pyrido[1,2-a]indole-10-carboxylic acid is Cc1nc(-c2ccc(C(F)(F)F)cc2)oc1C(C)Oc1ccc2c(C(=O)O)c3ccccn3c2c1.
What is the InChIKey of 3-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]ethoxy]pyrido[1,2-a]indole-10-carboxylic acid?
The InChIKey is MMSPLZRYEYFKEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F3N2O4/c1-14-23(35-24(30-14)16-6-8-17(9-7-16)26(27,28)29)15(2)34-18-10-11-19-21(13-18)31-12-4-3-5-20(31)22(19)25(32)33/h3-13,15H,1-2H3,(H,32,33).
What are the key properties of 3-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]ethoxy]pyrido[1,2-a]indole-10-carboxylic acid?
3-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]ethoxy]pyrido[1,2-a]indole-10-carboxylic acid has a molecular weight of 480.44 g/mol, XLogP of 6.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]ethoxy]pyrido[1,2-a]indole-10-carboxylic acid is sourced from PubChem (CID 10005365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).