3-[(2R)-5-[5-[4-chloro-3-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-indol-2-yl]propanoic acid

C20H15ClF3N3O4 — CID 44548171

IUPAC3-[(2R)-5-[5-[4-chloro-3-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-indol-2-yl]propanoic acid
SMILESO=C(O)CC[C@@H]1Cc2cc(-c3noc(-c4ccc(Cl)c(OC(F)(F)F)c4)n3)ccc2N1
InChIInChI=1S/C20H15ClF3N3O4/c21-14-4-1-11(9-16(14)30-20(22,23)24)19-26-18(27-31-19)10-2-5-15-12(7-10)8-13(25-15)3-6-17(28)29/h1-2,4-5,7,9,13,25H,3,6,8H2,(H,28,29)/t13-/m1/s1
InChIKeyKYSJCQUJRTUZFY-CYBMUJFWSA-N
MW453.80 g/mol
LogP5.16
Rot. Bonds6

About 3-[(2R)-5-[5-[4-chloro-3-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-indol-2-yl]propanoic acid

3-[(2R)-5-[5-[4-chloro-3-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-indol-2-yl]propanoic acid (PubChem CID 44548171) has the molecular formula C20H15ClF3N3O4 and a molecular weight of 453.80 g/mol. Its IUPAC name is 3-[(2R)-5-[5-[4-chloro-3-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-indol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[(2R)-5-[5-[4-chloro-3-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-indol-2-yl]propanoic acid
PubChem CID44548171
Molecular FormulaC20H15ClF3N3O4
Molecular Weight453.80 g/mol
Exact Mass453.07
IUPAC Name3-[(2R)-5-[5-[4-chloro-3-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-indol-2-yl]propanoic acid
SMILESO=C(O)CC[C@@H]1Cc2cc(-c3noc(-c4ccc(Cl)c(OC(F)(F)F)c4)n3)ccc2N1
InChIInChI=1S/C20H15ClF3N3O4/c21-14-4-1-11(9-16(14)30-20(22,23)24)19-26-18(27-31-19)10-2-5-15-12(7-10)8-13(25-15)3-6-17(28)29/h1-2,4-5,7,9,13,25H,3,6,8H2,(H,28,29)/t13-/m1/s1
InChIKeyKYSJCQUJRTUZFY-CYBMUJFWSA-N
XLogP5.16
TPSA97.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.80
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[(2R)-5-[5-[4-chloro-3-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-indol-2-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-5-[5-[4-chloro-3-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-indol-2-yl]propanoic acid?
The IUPAC name of 3-[(2R)-5-[5-[4-chloro-3-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-indol-2-yl]propanoic acid (CID 44548171) is 3-[(2R)-5-[5-[4-chloro-3-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-indol-2-yl]propanoic acid.
What is the SMILES notation for 3-[(2R)-5-[5-[4-chloro-3-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-indol-2-yl]propanoic acid?
The canonical SMILES for 3-[(2R)-5-[5-[4-chloro-3-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-indol-2-yl]propanoic acid is O=C(O)CC[C@@H]1Cc2cc(-c3noc(-c4ccc(Cl)c(OC(F)(F)F)c4)n3)ccc2N1.
What is the InChIKey of 3-[(2R)-5-[5-[4-chloro-3-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-indol-2-yl]propanoic acid?
The InChIKey is KYSJCQUJRTUZFY-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H15ClF3N3O4/c21-14-4-1-11(9-16(14)30-20(22,23)24)19-26-18(27-31-19)10-2-5-15-12(7-10)8-13(25-15)3-6-17(28)29/h1-2,4-5,7,9,13,25H,3,6,8H2,(H,28,29)/t13-/m1/s1.
What are the key properties of 3-[(2R)-5-[5-[4-chloro-3-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-indol-2-yl]propanoic acid?
3-[(2R)-5-[5-[4-chloro-3-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-indol-2-yl]propanoic acid has a molecular weight of 453.80 g/mol, XLogP of 5.16, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-5-[5-[4-chloro-3-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-indol-2-yl]propanoic acid is sourced from PubChem (CID 44548171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).