2-[3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-5-fluoro-2-methylindol-1-yl]acetic acid

C22H19FN2O3 — CID 118715191

IUPAC2-[3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-5-fluoro-2-methylindol-1-yl]acetic acid
SMILESCc1noc(C)c1-c1cccc(-c2c(C)n(CC(=O)O)c3ccc(F)cc23)c1
InChIInChI=1S/C22H19FN2O3/c1-12-21(14(3)28-24-12)15-5-4-6-16(9-15)22-13(2)25(11-20(26)27)19-8-7-17(23)10-18(19)22/h4-10H,11H2,1-3H3,(H,26,27)
InChIKeyNXYHLZIGZZCLOO-UHFFFAOYSA-N
MW378.40 g/mol
LogP5.11
Rot. Bonds4

About 2-[3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-5-fluoro-2-methylindol-1-yl]acetic acid

2-[3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-5-fluoro-2-methylindol-1-yl]acetic acid (PubChem CID 118715191) has the molecular formula C22H19FN2O3 and a molecular weight of 378.40 g/mol. Its IUPAC name is 2-[3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-5-fluoro-2-methylindol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-5-fluoro-2-methylindol-1-yl]acetic acid
PubChem CID118715191
Molecular FormulaC22H19FN2O3
Molecular Weight378.40 g/mol
Exact Mass378.14
IUPAC Name2-[3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-5-fluoro-2-methylindol-1-yl]acetic acid
SMILESCc1noc(C)c1-c1cccc(-c2c(C)n(CC(=O)O)c3ccc(F)cc23)c1
InChIInChI=1S/C22H19FN2O3/c1-12-21(14(3)28-24-12)15-5-4-6-16(9-15)22-13(2)25(11-20(26)27)19-8-7-17(23)10-18(19)22/h4-10H,11H2,1-3H3,(H,26,27)
InChIKeyNXYHLZIGZZCLOO-UHFFFAOYSA-N
XLogP5.11
TPSA68.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.40
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-5-fluoro-2-methylindol-1-yl]acetic acid?
The IUPAC name of 2-[3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-5-fluoro-2-methylindol-1-yl]acetic acid (CID 118715191) is 2-[3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-5-fluoro-2-methylindol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-5-fluoro-2-methylindol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-5-fluoro-2-methylindol-1-yl]acetic acid is Cc1noc(C)c1-c1cccc(-c2c(C)n(CC(=O)O)c3ccc(F)cc23)c1.
What is the InChIKey of 2-[3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-5-fluoro-2-methylindol-1-yl]acetic acid?
The InChIKey is NXYHLZIGZZCLOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN2O3/c1-12-21(14(3)28-24-12)15-5-4-6-16(9-15)22-13(2)25(11-20(26)27)19-8-7-17(23)10-18(19)22/h4-10H,11H2,1-3H3,(H,26,27).
What are the key properties of 2-[3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-5-fluoro-2-methylindol-1-yl]acetic acid?
2-[3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-5-fluoro-2-methylindol-1-yl]acetic acid has a molecular weight of 378.40 g/mol, XLogP of 5.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-5-fluoro-2-methylindol-1-yl]acetic acid is sourced from PubChem (CID 118715191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).