tert-butyl 2-[7-[[4-(cyclohexylmethyl)-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-1-yl]acetate

C32H38F3NO3 — CID 67250596

IUPACtert-butyl 2-[7-[[4-(cyclohexylmethyl)-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-1-yl]acetate
SMILESCC(C)(C)OC(=O)CC1CCc2cc3ccc(OCc4ccc(CC5CCCCC5)c(C(F)(F)F)c4)cc3n21
InChIInChI=1S/C32H38F3NO3/c1-31(2,3)39-30(37)18-26-13-12-25-17-24-11-14-27(19-29(24)36(25)26)38-20-22-9-10-23(28(16-22)32(33,34)35)15-21-7-5-4-6-8-21/h9-11,14,16-17,19,21,26H,4-8,12-13,15,18,20H2,1-3H3
InChIKeyOAICSMUDWAOBMV-UHFFFAOYSA-N
MW541.65 g/mol
LogP8.58
Rot. Bonds7

About tert-butyl 2-[7-[[4-(cyclohexylmethyl)-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-1-yl]acetate

tert-butyl 2-[7-[[4-(cyclohexylmethyl)-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-1-yl]acetate (PubChem CID 67250596) has the molecular formula C32H38F3NO3 and a molecular weight of 541.65 g/mol. Its IUPAC name is tert-butyl 2-[7-[[4-(cyclohexylmethyl)-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[7-[[4-(cyclohexylmethyl)-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-1-yl]acetate
PubChem CID67250596
Molecular FormulaC32H38F3NO3
Molecular Weight541.65 g/mol
Exact Mass541.28
IUPAC Nametert-butyl 2-[7-[[4-(cyclohexylmethyl)-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-1-yl]acetate
SMILESCC(C)(C)OC(=O)CC1CCc2cc3ccc(OCc4ccc(CC5CCCCC5)c(C(F)(F)F)c4)cc3n21
InChIInChI=1S/C32H38F3NO3/c1-31(2,3)39-30(37)18-26-13-12-25-17-24-11-14-27(19-29(24)36(25)26)38-20-22-9-10-23(28(16-22)32(33,34)35)15-21-7-5-4-6-8-21/h9-11,14,16-17,19,21,26H,4-8,12-13,15,18,20H2,1-3H3
InChIKeyOAICSMUDWAOBMV-UHFFFAOYSA-N
XLogP8.58
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.65
LogP ≤ 58.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[7-[[4-(cyclohexylmethyl)-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-1-yl]acetate?
The IUPAC name of tert-butyl 2-[7-[[4-(cyclohexylmethyl)-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-1-yl]acetate (CID 67250596) is tert-butyl 2-[7-[[4-(cyclohexylmethyl)-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[7-[[4-(cyclohexylmethyl)-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[7-[[4-(cyclohexylmethyl)-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-1-yl]acetate is CC(C)(C)OC(=O)CC1CCc2cc3ccc(OCc4ccc(CC5CCCCC5)c(C(F)(F)F)c4)cc3n21.
What is the InChIKey of tert-butyl 2-[7-[[4-(cyclohexylmethyl)-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-1-yl]acetate?
The InChIKey is OAICSMUDWAOBMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38F3NO3/c1-31(2,3)39-30(37)18-26-13-12-25-17-24-11-14-27(19-29(24)36(25)26)38-20-22-9-10-23(28(16-22)32(33,34)35)15-21-7-5-4-6-8-21/h9-11,14,16-17,19,21,26H,4-8,12-13,15,18,20H2,1-3H3.
What are the key properties of tert-butyl 2-[7-[[4-(cyclohexylmethyl)-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-1-yl]acetate?
tert-butyl 2-[7-[[4-(cyclohexylmethyl)-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-1-yl]acetate has a molecular weight of 541.65 g/mol, XLogP of 8.58, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[7-[[4-(cyclohexylmethyl)-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-1-yl]acetate is sourced from PubChem (CID 67250596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).