methyl 2-[4-[5-[3-methyl-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]acetate

C23H20F3N3O4 — CID 59214226

IUPACmethyl 2-[4-[5-[3-methyl-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]acetate
SMILESCOC(=O)Cn1ccc2c(-c3noc(-c4ccc(O[C@@H](C)C(F)(F)F)c(C)c4)n3)cccc21
InChIInChI=1S/C23H20F3N3O4/c1-13-11-15(7-8-19(13)32-14(2)23(24,25)26)22-27-21(28-33-22)17-5-4-6-18-16(17)9-10-29(18)12-20(30)31-3/h4-11,14H,12H2,1-3H3/t14-/m0/s1
InChIKeyXVLARORRPRPVPX-AWEZNQCLSA-N
MW459.42 g/mol
LogP5.17
Rot. Bonds6

About methyl 2-[4-[5-[3-methyl-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]acetate

methyl 2-[4-[5-[3-methyl-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]acetate (PubChem CID 59214226) has the molecular formula C23H20F3N3O4 and a molecular weight of 459.42 g/mol. Its IUPAC name is methyl 2-[4-[5-[3-methyl-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[5-[3-methyl-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]acetate
PubChem CID59214226
Molecular FormulaC23H20F3N3O4
Molecular Weight459.42 g/mol
Exact Mass459.14
IUPAC Namemethyl 2-[4-[5-[3-methyl-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]acetate
SMILESCOC(=O)Cn1ccc2c(-c3noc(-c4ccc(O[C@@H](C)C(F)(F)F)c(C)c4)n3)cccc21
InChIInChI=1S/C23H20F3N3O4/c1-13-11-15(7-8-19(13)32-14(2)23(24,25)26)22-27-21(28-33-22)17-5-4-6-18-16(17)9-10-29(18)12-20(30)31-3/h4-11,14H,12H2,1-3H3/t14-/m0/s1
InChIKeyXVLARORRPRPVPX-AWEZNQCLSA-N
XLogP5.17
TPSA79.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.42
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-[4-[5-[3-methyl-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]acetate with MolForge

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Related Compounds

3-[4-(5-{3-Chloro-4-[(1-methylethyl)oxy]phenyl}-1,2,4-oxadiazol-3-yl)-1H-indol-1-yl]propanoic acid
CID 24986380
3-[7-(5-{3-chloro-4-[(1-methylethyl)oxy]phenyl}-1,2,4-oxadiazol-3-yl)-4-fluoro-1-methyl-1H-indol-3-yl]propanoic acid
CID 44547758
3-[7-(5-{3-chloro-4-[(1-methylethyl)oxy]phenyl}-1,2,4-oxadiazol-3-yl)-5-fluoro-1-methyl-1H-indol-3-yl]propanoic acid
CID 59146106
3-[3-Chloro-4-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid
CID 70696401
3-[5-(5-{3-Chloro-4-[(1-methylethyl)oxy]phenyl}-1,2,4-oxadiazol-3-yl)-1H-indol-1-yl]propanoic acid
CID 24986381
3-[7-(5-{3-chloro-4-[(1-methylethyl)oxy]phenyl}-1,2,4-oxadiazol-3-yl)-6-fluoro-1-methyl-1H-indol-3-yl]propanoic acid
CID 44547175
1H-Indole-1-propanoic acid, 6-[5-[3-chloro-4-(1-methylethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-
CID 70695958
1-[5-(3-Ethyl-1,2,4-oxadiazol-5-yl)indol-1-yl]-3-(4-octylphenoxy)propan-2-one
CID 44428723
3-(1H-indol-3-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 148901563
4-{3-[4-(3-Methyl-1,2,4-oxadiazol-5-YL)phenoxy]azetidine-1-carbonyl}-1H-indole
CID 91905445
4-{3-[4-(3-Phenyl-1,2,4-oxadiazol-5-YL)phenoxy]azetidine-1-carbonyl}-1H-indole
CID 91905474
5-(4-{[1-(1-Methyl-1H-pyrrole-2-carbonyl)azetidin-3-YL]oxy}phenyl)-3-phenyl-1,2,4-oxadiazole
CID 91905490

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[5-[3-methyl-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]acetate?
The IUPAC name of methyl 2-[4-[5-[3-methyl-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]acetate (CID 59214226) is methyl 2-[4-[5-[3-methyl-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-[5-[3-methyl-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]acetate?
The canonical SMILES for methyl 2-[4-[5-[3-methyl-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]acetate is COC(=O)Cn1ccc2c(-c3noc(-c4ccc(O[C@@H](C)C(F)(F)F)c(C)c4)n3)cccc21.
What is the InChIKey of methyl 2-[4-[5-[3-methyl-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]acetate?
The InChIKey is XVLARORRPRPVPX-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H20F3N3O4/c1-13-11-15(7-8-19(13)32-14(2)23(24,25)26)22-27-21(28-33-22)17-5-4-6-18-16(17)9-10-29(18)12-20(30)31-3/h4-11,14H,12H2,1-3H3/t14-/m0/s1.
What are the key properties of methyl 2-[4-[5-[3-methyl-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]acetate?
methyl 2-[4-[5-[3-methyl-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]acetate has a molecular weight of 459.42 g/mol, XLogP of 5.17, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[5-[3-methyl-4-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-1,2,4-oxadiazol-3-yl]indol-1-yl]acetate is sourced from PubChem (CID 59214226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).