ethyl 2-[2-[[(1R)-6-(1-aminoisoquinolin-5-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-4-(trifluoromethyl)phenyl]acetate

C29H25F3N2O3 — CID 170558836

IUPACethyl 2-[2-[[(1R)-6-(1-aminoisoquinolin-5-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-4-(trifluoromethyl)phenyl]acetate
SMILESCCOC(=O)Cc1ccc(C(F)(F)F)cc1O[C@@H]1CCc2ccc(-c3cccc4c(N)nccc34)cc21
InChIInChI=1S/C29H25F3N2O3/c1-2-36-27(35)15-19-8-10-20(29(30,31)32)16-26(19)37-25-11-9-17-6-7-18(14-24(17)25)21-4-3-5-23-22(21)12-13-34-28(23)33/h3-8,10,12-14,16,25H,2,9,11,15H2,1H3,(H2,33,34)/t25-/m1/s1
InChIKeyNHRZUJQTNRCISM-RUZDIDTESA-N
MW506.52 g/mol
LogP6.67
Rot. Bonds6

About ethyl 2-[2-[[(1R)-6-(1-aminoisoquinolin-5-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-4-(trifluoromethyl)phenyl]acetate

ethyl 2-[2-[[(1R)-6-(1-aminoisoquinolin-5-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-4-(trifluoromethyl)phenyl]acetate (PubChem CID 170558836) has the molecular formula C29H25F3N2O3 and a molecular weight of 506.52 g/mol. Its IUPAC name is ethyl 2-[2-[[(1R)-6-(1-aminoisoquinolin-5-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-4-(trifluoromethyl)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[(1R)-6-(1-aminoisoquinolin-5-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-4-(trifluoromethyl)phenyl]acetate
PubChem CID170558836
Molecular FormulaC29H25F3N2O3
Molecular Weight506.52 g/mol
Exact Mass506.18
IUPAC Nameethyl 2-[2-[[(1R)-6-(1-aminoisoquinolin-5-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-4-(trifluoromethyl)phenyl]acetate
SMILESCCOC(=O)Cc1ccc(C(F)(F)F)cc1O[C@@H]1CCc2ccc(-c3cccc4c(N)nccc34)cc21
InChIInChI=1S/C29H25F3N2O3/c1-2-36-27(35)15-19-8-10-20(29(30,31)32)16-26(19)37-25-11-9-17-6-7-18(14-24(17)25)21-4-3-5-23-22(21)12-13-34-28(23)33/h3-8,10,12-14,16,25H,2,9,11,15H2,1H3,(H2,33,34)/t25-/m1/s1
InChIKeyNHRZUJQTNRCISM-RUZDIDTESA-N
XLogP6.67
TPSA74.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.52
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[(1R)-6-(1-aminoisoquinolin-5-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-4-(trifluoromethyl)phenyl]acetate?
The IUPAC name of ethyl 2-[2-[[(1R)-6-(1-aminoisoquinolin-5-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-4-(trifluoromethyl)phenyl]acetate (CID 170558836) is ethyl 2-[2-[[(1R)-6-(1-aminoisoquinolin-5-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-4-(trifluoromethyl)phenyl]acetate.
What is the SMILES notation for ethyl 2-[2-[[(1R)-6-(1-aminoisoquinolin-5-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-4-(trifluoromethyl)phenyl]acetate?
The canonical SMILES for ethyl 2-[2-[[(1R)-6-(1-aminoisoquinolin-5-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-4-(trifluoromethyl)phenyl]acetate is CCOC(=O)Cc1ccc(C(F)(F)F)cc1O[C@@H]1CCc2ccc(-c3cccc4c(N)nccc34)cc21.
What is the InChIKey of ethyl 2-[2-[[(1R)-6-(1-aminoisoquinolin-5-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-4-(trifluoromethyl)phenyl]acetate?
The InChIKey is NHRZUJQTNRCISM-RUZDIDTESA-N. The full InChI is InChI=1S/C29H25F3N2O3/c1-2-36-27(35)15-19-8-10-20(29(30,31)32)16-26(19)37-25-11-9-17-6-7-18(14-24(17)25)21-4-3-5-23-22(21)12-13-34-28(23)33/h3-8,10,12-14,16,25H,2,9,11,15H2,1H3,(H2,33,34)/t25-/m1/s1.
What are the key properties of ethyl 2-[2-[[(1R)-6-(1-aminoisoquinolin-5-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-4-(trifluoromethyl)phenyl]acetate?
ethyl 2-[2-[[(1R)-6-(1-aminoisoquinolin-5-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-4-(trifluoromethyl)phenyl]acetate has a molecular weight of 506.52 g/mol, XLogP of 6.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[(1R)-6-(1-aminoisoquinolin-5-yl)-2,3-dihydro-1H-inden-1-yl]oxy]-4-(trifluoromethyl)phenyl]acetate is sourced from PubChem (CID 170558836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).