tert-butyl 2-[7-[5-[3-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-1-yl]acetate

C26H24F3N3O4 — CID 68638798

IUPACtert-butyl 2-[7-[5-[3-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-1-yl]acetate
SMILESCC(C)(C)OC(=O)CC1CCc2cc3ccc(-c4noc(-c5cccc(OC(F)(F)F)c5)n4)cc3n21
InChIInChI=1S/C26H24F3N3O4/c1-25(2,3)35-22(33)14-19-10-9-18-11-15-7-8-16(13-21(15)32(18)19)23-30-24(36-31-23)17-5-4-6-20(12-17)34-26(27,28)29/h4-8,11-13,19H,9-10,14H2,1-3H3
InChIKeyHXYYLLPTFGNTEO-UHFFFAOYSA-N
MW499.49 g/mol
LogP6.48
Rot. Bonds5

About tert-butyl 2-[7-[5-[3-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-1-yl]acetate

tert-butyl 2-[7-[5-[3-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-1-yl]acetate (PubChem CID 68638798) has the molecular formula C26H24F3N3O4 and a molecular weight of 499.49 g/mol. Its IUPAC name is tert-butyl 2-[7-[5-[3-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[7-[5-[3-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-1-yl]acetate
PubChem CID68638798
Molecular FormulaC26H24F3N3O4
Molecular Weight499.49 g/mol
Exact Mass499.17
IUPAC Nametert-butyl 2-[7-[5-[3-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-1-yl]acetate
SMILESCC(C)(C)OC(=O)CC1CCc2cc3ccc(-c4noc(-c5cccc(OC(F)(F)F)c5)n4)cc3n21
InChIInChI=1S/C26H24F3N3O4/c1-25(2,3)35-22(33)14-19-10-9-18-11-15-7-8-16(13-21(15)32(18)19)23-30-24(36-31-23)17-5-4-6-20(12-17)34-26(27,28)29/h4-8,11-13,19H,9-10,14H2,1-3H3
InChIKeyHXYYLLPTFGNTEO-UHFFFAOYSA-N
XLogP6.48
TPSA79.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.49
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 2-[7-[5-[3-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-1-yl]acetate with MolForge

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Related Compounds

tert-butyl 2-[7-[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-1-yl]acetate
CID 87179763
2-[(3S)-6-[5-[3-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid
CID 68770360
2-[7-[5-(6-cyano-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-1-yl]acetic acid
CID 68638148
tert-butyl 2-[7-[(4-methylsulfonylphenyl)methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-1-yl]acetate
CID 175092892
[3-[5-[3-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methanediol
CID 167105376
tert-butyl 2-[(3R,4R)-4-hydroxy-7-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-2H-chromen-3-yl]acetate
CID 161229606
tert-butyl N-[2-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]propan-2-yl]carbamate
CID 122581775
(4R)-1-(4-methoxyphenyl)-4-[5-[3-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]pyrrolidin-2-one
CID 99742098
2-[7-[5-[3-pyridin-3-yl-5-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-1,2,3,3a-tetrahydrocyclopenta[b]indol-3-yl]acetic acid
CID 68757960
methyl 4-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]benzoate
CID 6461496
tert-butyl 4-[3-(trifluoromethoxy)phenyl]-2,3-dihydropyrrole-1-carboxylate
CID 168909301
2,2-dimethyl-1-[(3S)-3-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]pyrrolidin-1-yl]propan-1-one
CID 156780383

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[7-[5-[3-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-1-yl]acetate?
The IUPAC name of tert-butyl 2-[7-[5-[3-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-1-yl]acetate (CID 68638798) is tert-butyl 2-[7-[5-[3-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[7-[5-[3-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[7-[5-[3-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-1-yl]acetate is CC(C)(C)OC(=O)CC1CCc2cc3ccc(-c4noc(-c5cccc(OC(F)(F)F)c5)n4)cc3n21.
What is the InChIKey of tert-butyl 2-[7-[5-[3-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-1-yl]acetate?
The InChIKey is HXYYLLPTFGNTEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N3O4/c1-25(2,3)35-22(33)14-19-10-9-18-11-15-7-8-16(13-21(15)32(18)19)23-30-24(36-31-23)17-5-4-6-20(12-17)34-26(27,28)29/h4-8,11-13,19H,9-10,14H2,1-3H3.
What are the key properties of tert-butyl 2-[7-[5-[3-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-1-yl]acetate?
tert-butyl 2-[7-[5-[3-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-1-yl]acetate has a molecular weight of 499.49 g/mol, XLogP of 6.48, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[7-[5-[3-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-1-yl]acetate is sourced from PubChem (CID 68638798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).