methyl 4-[1-[(2-ethyl-1,3-benzoxazol-6-yl)sulfonyl]-5-(trifluoromethyl)indol-2-yl]butanoate

C23H21F3N2O5S — CID 142778961

IUPACmethyl 4-[1-[(2-ethyl-1,3-benzoxazol-6-yl)sulfonyl]-5-(trifluoromethyl)indol-2-yl]butanoate
SMILESCCc1nc2ccc(S(=O)(=O)n3c(CCCC(=O)OC)cc4cc(C(F)(F)F)ccc43)cc2o1
InChIInChI=1S/C23H21F3N2O5S/c1-3-21-27-18-9-8-17(13-20(18)33-21)34(30,31)28-16(5-4-6-22(29)32-2)12-14-11-15(23(24,25)26)7-10-19(14)28/h7-13H,3-6H2,1-2H3
InChIKeyUOWXQWULAFNBGL-UHFFFAOYSA-N
MW494.49 g/mol
LogP5.10
Rot. Bonds7

About methyl 4-[1-[(2-ethyl-1,3-benzoxazol-6-yl)sulfonyl]-5-(trifluoromethyl)indol-2-yl]butanoate

methyl 4-[1-[(2-ethyl-1,3-benzoxazol-6-yl)sulfonyl]-5-(trifluoromethyl)indol-2-yl]butanoate (PubChem CID 142778961) has the molecular formula C23H21F3N2O5S and a molecular weight of 494.49 g/mol. Its IUPAC name is methyl 4-[1-[(2-ethyl-1,3-benzoxazol-6-yl)sulfonyl]-5-(trifluoromethyl)indol-2-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[1-[(2-ethyl-1,3-benzoxazol-6-yl)sulfonyl]-5-(trifluoromethyl)indol-2-yl]butanoate
PubChem CID142778961
Molecular FormulaC23H21F3N2O5S
Molecular Weight494.49 g/mol
Exact Mass494.11
IUPAC Namemethyl 4-[1-[(2-ethyl-1,3-benzoxazol-6-yl)sulfonyl]-5-(trifluoromethyl)indol-2-yl]butanoate
SMILESCCc1nc2ccc(S(=O)(=O)n3c(CCCC(=O)OC)cc4cc(C(F)(F)F)ccc43)cc2o1
InChIInChI=1S/C23H21F3N2O5S/c1-3-21-27-18-9-8-17(13-20(18)33-21)34(30,31)28-16(5-4-6-22(29)32-2)12-14-11-15(23(24,25)26)7-10-19(14)28/h7-13H,3-6H2,1-2H3
InChIKeyUOWXQWULAFNBGL-UHFFFAOYSA-N
XLogP5.10
TPSA91.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.49
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-[(2-ethyl-1,3-benzoxazol-6-yl)sulfonyl]-5-(trifluoromethyl)indol-2-yl]butanoate?
The IUPAC name of methyl 4-[1-[(2-ethyl-1,3-benzoxazol-6-yl)sulfonyl]-5-(trifluoromethyl)indol-2-yl]butanoate (CID 142778961) is methyl 4-[1-[(2-ethyl-1,3-benzoxazol-6-yl)sulfonyl]-5-(trifluoromethyl)indol-2-yl]butanoate.
What is the SMILES notation for methyl 4-[1-[(2-ethyl-1,3-benzoxazol-6-yl)sulfonyl]-5-(trifluoromethyl)indol-2-yl]butanoate?
The canonical SMILES for methyl 4-[1-[(2-ethyl-1,3-benzoxazol-6-yl)sulfonyl]-5-(trifluoromethyl)indol-2-yl]butanoate is CCc1nc2ccc(S(=O)(=O)n3c(CCCC(=O)OC)cc4cc(C(F)(F)F)ccc43)cc2o1.
What is the InChIKey of methyl 4-[1-[(2-ethyl-1,3-benzoxazol-6-yl)sulfonyl]-5-(trifluoromethyl)indol-2-yl]butanoate?
The InChIKey is UOWXQWULAFNBGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N2O5S/c1-3-21-27-18-9-8-17(13-20(18)33-21)34(30,31)28-16(5-4-6-22(29)32-2)12-14-11-15(23(24,25)26)7-10-19(14)28/h7-13H,3-6H2,1-2H3.
What are the key properties of methyl 4-[1-[(2-ethyl-1,3-benzoxazol-6-yl)sulfonyl]-5-(trifluoromethyl)indol-2-yl]butanoate?
methyl 4-[1-[(2-ethyl-1,3-benzoxazol-6-yl)sulfonyl]-5-(trifluoromethyl)indol-2-yl]butanoate has a molecular weight of 494.49 g/mol, XLogP of 5.10, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-[(2-ethyl-1,3-benzoxazol-6-yl)sulfonyl]-5-(trifluoromethyl)indol-2-yl]butanoate is sourced from PubChem (CID 142778961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).