tert-butyl 2-[3-[3-(2-ethyl-2-hydroxybutyl)-4-oxophthalazin-1-yl]-5-fluoro-2-methylindol-1-yl]acetate

C29H34FN3O4 — CID 67150932

IUPACtert-butyl 2-[3-[3-(2-ethyl-2-hydroxybutyl)-4-oxophthalazin-1-yl]-5-fluoro-2-methylindol-1-yl]acetate
SMILESCCC(O)(CC)Cn1nc(-c2c(C)n(CC(=O)OC(C)(C)C)c3ccc(F)cc23)c2ccccc2c1=O
InChIInChI=1S/C29H34FN3O4/c1-7-29(36,8-2)17-33-27(35)21-12-10-9-11-20(21)26(31-33)25-18(3)32(16-24(34)37-28(4,5)6)23-14-13-19(30)15-22(23)25/h9-15,36H,7-8,16-17H2,1-6H3
InChIKeyMCXJZWVEXCZFBF-UHFFFAOYSA-N
MW507.61 g/mol
LogP5.36
Rot. Bonds7

About tert-butyl 2-[3-[3-(2-ethyl-2-hydroxybutyl)-4-oxophthalazin-1-yl]-5-fluoro-2-methylindol-1-yl]acetate

tert-butyl 2-[3-[3-(2-ethyl-2-hydroxybutyl)-4-oxophthalazin-1-yl]-5-fluoro-2-methylindol-1-yl]acetate (PubChem CID 67150932) has the molecular formula C29H34FN3O4 and a molecular weight of 507.61 g/mol. Its IUPAC name is tert-butyl 2-[3-[3-(2-ethyl-2-hydroxybutyl)-4-oxophthalazin-1-yl]-5-fluoro-2-methylindol-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[3-[3-(2-ethyl-2-hydroxybutyl)-4-oxophthalazin-1-yl]-5-fluoro-2-methylindol-1-yl]acetate
PubChem CID67150932
Molecular FormulaC29H34FN3O4
Molecular Weight507.61 g/mol
Exact Mass507.25
IUPAC Nametert-butyl 2-[3-[3-(2-ethyl-2-hydroxybutyl)-4-oxophthalazin-1-yl]-5-fluoro-2-methylindol-1-yl]acetate
SMILESCCC(O)(CC)Cn1nc(-c2c(C)n(CC(=O)OC(C)(C)C)c3ccc(F)cc23)c2ccccc2c1=O
InChIInChI=1S/C29H34FN3O4/c1-7-29(36,8-2)17-33-27(35)21-12-10-9-11-20(21)26(31-33)25-18(3)32(16-24(34)37-28(4,5)6)23-14-13-19(30)15-22(23)25/h9-15,36H,7-8,16-17H2,1-6H3
InChIKeyMCXJZWVEXCZFBF-UHFFFAOYSA-N
XLogP5.36
TPSA86.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.61
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-[3-(2-ethyl-2-hydroxybutyl)-4-oxophthalazin-1-yl]-5-fluoro-2-methylindol-1-yl]acetate?
The IUPAC name of tert-butyl 2-[3-[3-(2-ethyl-2-hydroxybutyl)-4-oxophthalazin-1-yl]-5-fluoro-2-methylindol-1-yl]acetate (CID 67150932) is tert-butyl 2-[3-[3-(2-ethyl-2-hydroxybutyl)-4-oxophthalazin-1-yl]-5-fluoro-2-methylindol-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[3-[3-(2-ethyl-2-hydroxybutyl)-4-oxophthalazin-1-yl]-5-fluoro-2-methylindol-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[3-[3-(2-ethyl-2-hydroxybutyl)-4-oxophthalazin-1-yl]-5-fluoro-2-methylindol-1-yl]acetate is CCC(O)(CC)Cn1nc(-c2c(C)n(CC(=O)OC(C)(C)C)c3ccc(F)cc23)c2ccccc2c1=O.
What is the InChIKey of tert-butyl 2-[3-[3-(2-ethyl-2-hydroxybutyl)-4-oxophthalazin-1-yl]-5-fluoro-2-methylindol-1-yl]acetate?
The InChIKey is MCXJZWVEXCZFBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN3O4/c1-7-29(36,8-2)17-33-27(35)21-12-10-9-11-20(21)26(31-33)25-18(3)32(16-24(34)37-28(4,5)6)23-14-13-19(30)15-22(23)25/h9-15,36H,7-8,16-17H2,1-6H3.
What are the key properties of tert-butyl 2-[3-[3-(2-ethyl-2-hydroxybutyl)-4-oxophthalazin-1-yl]-5-fluoro-2-methylindol-1-yl]acetate?
tert-butyl 2-[3-[3-(2-ethyl-2-hydroxybutyl)-4-oxophthalazin-1-yl]-5-fluoro-2-methylindol-1-yl]acetate has a molecular weight of 507.61 g/mol, XLogP of 5.36, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-[3-(2-ethyl-2-hydroxybutyl)-4-oxophthalazin-1-yl]-5-fluoro-2-methylindol-1-yl]acetate is sourced from PubChem (CID 67150932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).