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

C27H23F6N3O3 — CID 87179763

IUPACtert-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
SMILESCC(C)(C)OC(=O)CC1CCc2cc3ccc(-c4noc(-c5cc(C(F)(F)F)cc(C(F)(F)F)c5)n4)cc3n21
InChIInChI=1S/C27H23F6N3O3/c1-25(2,3)38-22(37)13-20-7-6-19-10-14-4-5-15(11-21(14)36(19)20)23-34-24(39-35-23)16-8-17(26(28,29)30)12-18(9-16)27(31,32)33/h4-5,8-12,20H,6-7,13H2,1-3H3
InChIKeyUCIDXKXUHXVPSW-UHFFFAOYSA-N
MW551.49 g/mol
LogP7.61
Rot. Bonds4

About 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

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 (PubChem CID 87179763) has the molecular formula C27H23F6N3O3 and a molecular weight of 551.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID87179763
Molecular FormulaC27H23F6N3O3
Molecular Weight551.49 g/mol
Exact Mass551.16
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)CC1CCc2cc3ccc(-c4noc(-c5cc(C(F)(F)F)cc(C(F)(F)F)c5)n4)cc3n21
InChIInChI=1S/C27H23F6N3O3/c1-25(2,3)38-22(37)13-20-7-6-19-10-14-4-5-15(11-21(14)36(19)20)23-34-24(39-35-23)16-8-17(26(28,29)30)12-18(9-16)27(31,32)33/h4-5,8-12,20H,6-7,13H2,1-3H3
InChIKeyUCIDXKXUHXVPSW-UHFFFAOYSA-N
XLogP7.61
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.49
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)CC1CCc2cc3ccc(-c4noc(-c5cc(C(F)(F)F)cc(C(F)(F)F)c5)n4)cc3n21.
What is the InChIKey of 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?
The InChIKey is UCIDXKXUHXVPSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F6N3O3/c1-25(2,3)38-22(37)13-20-7-6-19-10-14-4-5-15(11-21(14)36(19)20)23-34-24(39-35-23)16-8-17(26(28,29)30)12-18(9-16)27(31,32)33/h4-5,8-12,20H,6-7,13H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 551.49 g/mol, XLogP of 7.61, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 87179763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).