tert-butyl 2-[4-[[6-ethoxy-5-(trifluoromethyl)-3H-indol-2-yl]methyl]-1-oxophthalazin-2-yl]acetate

C26H26F3N3O4 — CID 159368839

IUPACtert-butyl 2-[4-[[6-ethoxy-5-(trifluoromethyl)-3H-indol-2-yl]methyl]-1-oxophthalazin-2-yl]acetate
SMILESCCOc1cc2c(cc1C(F)(F)F)CC(Cc1nn(CC(=O)OC(C)(C)C)c(=O)c3ccccc13)=N2
InChIInChI=1S/C26H26F3N3O4/c1-5-35-22-13-20-15(11-19(22)26(27,28)29)10-16(30-20)12-21-17-8-6-7-9-18(17)24(34)32(31-21)14-23(33)36-25(2,3)4/h6-9,11,13H,5,10,12,14H2,1-4H3
InChIKeyLJMADVJZQNRJIT-UHFFFAOYSA-N
MW501.51 g/mol
LogP5.03
Rot. Bonds6

About tert-butyl 2-[4-[[6-ethoxy-5-(trifluoromethyl)-3H-indol-2-yl]methyl]-1-oxophthalazin-2-yl]acetate

tert-butyl 2-[4-[[6-ethoxy-5-(trifluoromethyl)-3H-indol-2-yl]methyl]-1-oxophthalazin-2-yl]acetate (PubChem CID 159368839) has the molecular formula C26H26F3N3O4 and a molecular weight of 501.51 g/mol. Its IUPAC name is tert-butyl 2-[4-[[6-ethoxy-5-(trifluoromethyl)-3H-indol-2-yl]methyl]-1-oxophthalazin-2-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-[[6-ethoxy-5-(trifluoromethyl)-3H-indol-2-yl]methyl]-1-oxophthalazin-2-yl]acetate
PubChem CID159368839
Molecular FormulaC26H26F3N3O4
Molecular Weight501.51 g/mol
Exact Mass501.19
IUPAC Nametert-butyl 2-[4-[[6-ethoxy-5-(trifluoromethyl)-3H-indol-2-yl]methyl]-1-oxophthalazin-2-yl]acetate
SMILESCCOc1cc2c(cc1C(F)(F)F)CC(Cc1nn(CC(=O)OC(C)(C)C)c(=O)c3ccccc13)=N2
InChIInChI=1S/C26H26F3N3O4/c1-5-35-22-13-20-15(11-19(22)26(27,28)29)10-16(30-20)12-21-17-8-6-7-9-18(17)24(34)32(31-21)14-23(33)36-25(2,3)4/h6-9,11,13H,5,10,12,14H2,1-4H3
InChIKeyLJMADVJZQNRJIT-UHFFFAOYSA-N
XLogP5.03
TPSA82.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.51
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 2-[4-[[6-ethoxy-5-(trifluoromethyl)-3H-indol-2-yl]methyl]-1-oxophthalazin-2-yl]acetate with MolForge

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Related Compounds

tert-butyl 2-[4-[[6-cyano-5-(cyclopropylmethoxy)indazol-2-yl]methyl]-1-oxophthalazin-2-yl]acetate
CID 155658361
2-[4-[(5-ethoxy-6-fluoro-1H-benzimidazol-2-yl)methyl]-1-oxophthalazin-2-yl]acetic acid
CID 150544317
ethyl 2-[4-[(1-methylindol-3-yl)methyl]-1-oxophthalazin-2-yl]acetate
CID 46175682
ethyl 2-[4-[[7-chloro-6-(cyclopropylmethoxy)imidazo[1,2-a]pyridin-2-yl]methyl]-1-oxophthalazin-2-yl]acetate
CID 151841369
ethyl 3-(3-ethyl-4-oxophthalazin-1-yl)propanoate
CID 793412
ethyl 2-[3-(2-amino-2-sulfanylideneethyl)-4-oxophthalazin-1-yl]acetate
CID 2779137
tert-butyl 2-(3-ethyl-5-hydroxyindazol-1-yl)acetate
CID 123586260
methyl 2-[4-(hydroxymethyl)-1-oxo-6-(trifluoromethyl)phthalazin-2-yl]acetate
CID 162731940
2-(4-ethoxy-1-oxophthalazin-2-yl)acetic acid
CID 6497083
2-(4-ethyl-1-oxophthalazin-2-yl)acetate
CID 6946724
ethyl 2-[4-oxo-3-[2-sulfanylidene-2-[3-(trifluoromethyl)anilino]ethyl]phthalazin-1-yl]acetate
CID 15713970
tert-butyl N-[(4-oxo-3-prop-2-ynylphthalazin-1-yl)methyl]carbamate
CID 121049046

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[[6-ethoxy-5-(trifluoromethyl)-3H-indol-2-yl]methyl]-1-oxophthalazin-2-yl]acetate?
The IUPAC name of tert-butyl 2-[4-[[6-ethoxy-5-(trifluoromethyl)-3H-indol-2-yl]methyl]-1-oxophthalazin-2-yl]acetate (CID 159368839) is tert-butyl 2-[4-[[6-ethoxy-5-(trifluoromethyl)-3H-indol-2-yl]methyl]-1-oxophthalazin-2-yl]acetate.
What is the SMILES notation for tert-butyl 2-[4-[[6-ethoxy-5-(trifluoromethyl)-3H-indol-2-yl]methyl]-1-oxophthalazin-2-yl]acetate?
The canonical SMILES for tert-butyl 2-[4-[[6-ethoxy-5-(trifluoromethyl)-3H-indol-2-yl]methyl]-1-oxophthalazin-2-yl]acetate is CCOc1cc2c(cc1C(F)(F)F)CC(Cc1nn(CC(=O)OC(C)(C)C)c(=O)c3ccccc13)=N2.
What is the InChIKey of tert-butyl 2-[4-[[6-ethoxy-5-(trifluoromethyl)-3H-indol-2-yl]methyl]-1-oxophthalazin-2-yl]acetate?
The InChIKey is LJMADVJZQNRJIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N3O4/c1-5-35-22-13-20-15(11-19(22)26(27,28)29)10-16(30-20)12-21-17-8-6-7-9-18(17)24(34)32(31-21)14-23(33)36-25(2,3)4/h6-9,11,13H,5,10,12,14H2,1-4H3.
What are the key properties of tert-butyl 2-[4-[[6-ethoxy-5-(trifluoromethyl)-3H-indol-2-yl]methyl]-1-oxophthalazin-2-yl]acetate?
tert-butyl 2-[4-[[6-ethoxy-5-(trifluoromethyl)-3H-indol-2-yl]methyl]-1-oxophthalazin-2-yl]acetate has a molecular weight of 501.51 g/mol, XLogP of 5.03, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[[6-ethoxy-5-(trifluoromethyl)-3H-indol-2-yl]methyl]-1-oxophthalazin-2-yl]acetate is sourced from PubChem (CID 159368839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).