2-[5-[[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]methylsulfanyl]indol-1-yl]acetic acid

C24H17FN2O3S — CID 22504832

IUPAC2-[5-[[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]methylsulfanyl]indol-1-yl]acetic acid
SMILESO=C(O)Cn1ccc2cc(SCc3ccc4oc(-c5cccc(F)c5)nc4c3)ccc21
InChIInChI=1S/C24H17FN2O3S/c25-18-3-1-2-17(11-18)24-26-20-10-15(4-7-22(20)30-24)14-31-19-5-6-21-16(12-19)8-9-27(21)13-23(28)29/h1-12H,13-14H2,(H,28,29)
InChIKeyCOAFKQZZILMEPP-UHFFFAOYSA-N
MW432.48 g/mol
LogP5.97
Rot. Bonds6

About 2-[5-[[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]methylsulfanyl]indol-1-yl]acetic acid

2-[5-[[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]methylsulfanyl]indol-1-yl]acetic acid (PubChem CID 22504832) has the molecular formula C24H17FN2O3S and a molecular weight of 432.48 g/mol. Its IUPAC name is 2-[5-[[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]methylsulfanyl]indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]methylsulfanyl]indol-1-yl]acetic acid
PubChem CID22504832
Molecular FormulaC24H17FN2O3S
Molecular Weight432.48 g/mol
Exact Mass432.09
IUPAC Name2-[5-[[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]methylsulfanyl]indol-1-yl]acetic acid
SMILESO=C(O)Cn1ccc2cc(SCc3ccc4oc(-c5cccc(F)c5)nc4c3)ccc21
InChIInChI=1S/C24H17FN2O3S/c25-18-3-1-2-17(11-18)24-26-20-10-15(4-7-22(20)30-24)14-31-19-5-6-21-16(12-19)8-9-27(21)13-23(28)29/h1-12H,13-14H2,(H,28,29)
InChIKeyCOAFKQZZILMEPP-UHFFFAOYSA-N
XLogP5.97
TPSA68.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.48
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]methylsulfanyl]indol-1-yl]acetic acid?
The IUPAC name of 2-[5-[[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]methylsulfanyl]indol-1-yl]acetic acid (CID 22504832) is 2-[5-[[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]methylsulfanyl]indol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-[[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]methylsulfanyl]indol-1-yl]acetic acid?
The canonical SMILES for 2-[5-[[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]methylsulfanyl]indol-1-yl]acetic acid is O=C(O)Cn1ccc2cc(SCc3ccc4oc(-c5cccc(F)c5)nc4c3)ccc21.
What is the InChIKey of 2-[5-[[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]methylsulfanyl]indol-1-yl]acetic acid?
The InChIKey is COAFKQZZILMEPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17FN2O3S/c25-18-3-1-2-17(11-18)24-26-20-10-15(4-7-22(20)30-24)14-31-19-5-6-21-16(12-19)8-9-27(21)13-23(28)29/h1-12H,13-14H2,(H,28,29).
What are the key properties of 2-[5-[[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]methylsulfanyl]indol-1-yl]acetic acid?
2-[5-[[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]methylsulfanyl]indol-1-yl]acetic acid has a molecular weight of 432.48 g/mol, XLogP of 5.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]methylsulfanyl]indol-1-yl]acetic acid is sourced from PubChem (CID 22504832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).