tert-butyl 2-[2-chloro-4-[2-[3,3-dimethyl-5-[4-(trifluoromethyl)phenyl]-2H-indol-1-yl]ethyl]phenoxy]acetate

C31H33ClF3NO3 — CID 11226755

IUPACtert-butyl 2-[2-chloro-4-[2-[3,3-dimethyl-5-[4-(trifluoromethyl)phenyl]-2H-indol-1-yl]ethyl]phenoxy]acetate
SMILESCC(C)(C)OC(=O)COc1ccc(CCN2CC(C)(C)c3cc(-c4ccc(C(F)(F)F)cc4)ccc32)cc1Cl
InChIInChI=1S/C31H33ClF3NO3/c1-29(2,3)39-28(37)18-38-27-13-6-20(16-25(27)32)14-15-36-19-30(4,5)24-17-22(9-12-26(24)36)21-7-10-23(11-8-21)31(33,34)35/h6-13,16-17H,14-15,18-19H2,1-5H3
InChIKeyIQDNSWFZIRZTSD-UHFFFAOYSA-N
MW560.06 g/mol
LogP8.09
Rot. Bonds7

About tert-butyl 2-[2-chloro-4-[2-[3,3-dimethyl-5-[4-(trifluoromethyl)phenyl]-2H-indol-1-yl]ethyl]phenoxy]acetate

tert-butyl 2-[2-chloro-4-[2-[3,3-dimethyl-5-[4-(trifluoromethyl)phenyl]-2H-indol-1-yl]ethyl]phenoxy]acetate (PubChem CID 11226755) has the molecular formula C31H33ClF3NO3 and a molecular weight of 560.06 g/mol. Its IUPAC name is tert-butyl 2-[2-chloro-4-[2-[3,3-dimethyl-5-[4-(trifluoromethyl)phenyl]-2H-indol-1-yl]ethyl]phenoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[2-chloro-4-[2-[3,3-dimethyl-5-[4-(trifluoromethyl)phenyl]-2H-indol-1-yl]ethyl]phenoxy]acetate
PubChem CID11226755
Molecular FormulaC31H33ClF3NO3
Molecular Weight560.06 g/mol
Exact Mass559.21
IUPAC Nametert-butyl 2-[2-chloro-4-[2-[3,3-dimethyl-5-[4-(trifluoromethyl)phenyl]-2H-indol-1-yl]ethyl]phenoxy]acetate
SMILESCC(C)(C)OC(=O)COc1ccc(CCN2CC(C)(C)c3cc(-c4ccc(C(F)(F)F)cc4)ccc32)cc1Cl
InChIInChI=1S/C31H33ClF3NO3/c1-29(2,3)39-28(37)18-38-27-13-6-20(16-25(27)32)14-15-36-19-30(4,5)24-17-22(9-12-26(24)36)21-7-10-23(11-8-21)31(33,34)35/h6-13,16-17H,14-15,18-19H2,1-5H3
InChIKeyIQDNSWFZIRZTSD-UHFFFAOYSA-N
XLogP8.09
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.06
LogP ≤ 58.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-chloro-4-[2-[3,3-dimethyl-5-[4-(trifluoromethyl)phenyl]-2H-indol-1-yl]ethyl]phenoxy]acetate?
The IUPAC name of tert-butyl 2-[2-chloro-4-[2-[3,3-dimethyl-5-[4-(trifluoromethyl)phenyl]-2H-indol-1-yl]ethyl]phenoxy]acetate (CID 11226755) is tert-butyl 2-[2-chloro-4-[2-[3,3-dimethyl-5-[4-(trifluoromethyl)phenyl]-2H-indol-1-yl]ethyl]phenoxy]acetate.
What is the SMILES notation for tert-butyl 2-[2-chloro-4-[2-[3,3-dimethyl-5-[4-(trifluoromethyl)phenyl]-2H-indol-1-yl]ethyl]phenoxy]acetate?
The canonical SMILES for tert-butyl 2-[2-chloro-4-[2-[3,3-dimethyl-5-[4-(trifluoromethyl)phenyl]-2H-indol-1-yl]ethyl]phenoxy]acetate is CC(C)(C)OC(=O)COc1ccc(CCN2CC(C)(C)c3cc(-c4ccc(C(F)(F)F)cc4)ccc32)cc1Cl.
What is the InChIKey of tert-butyl 2-[2-chloro-4-[2-[3,3-dimethyl-5-[4-(trifluoromethyl)phenyl]-2H-indol-1-yl]ethyl]phenoxy]acetate?
The InChIKey is IQDNSWFZIRZTSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClF3NO3/c1-29(2,3)39-28(37)18-38-27-13-6-20(16-25(27)32)14-15-36-19-30(4,5)24-17-22(9-12-26(24)36)21-7-10-23(11-8-21)31(33,34)35/h6-13,16-17H,14-15,18-19H2,1-5H3.
What are the key properties of tert-butyl 2-[2-chloro-4-[2-[3,3-dimethyl-5-[4-(trifluoromethyl)phenyl]-2H-indol-1-yl]ethyl]phenoxy]acetate?
tert-butyl 2-[2-chloro-4-[2-[3,3-dimethyl-5-[4-(trifluoromethyl)phenyl]-2H-indol-1-yl]ethyl]phenoxy]acetate has a molecular weight of 560.06 g/mol, XLogP of 8.09, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-chloro-4-[2-[3,3-dimethyl-5-[4-(trifluoromethyl)phenyl]-2H-indol-1-yl]ethyl]phenoxy]acetate is sourced from PubChem (CID 11226755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).