ethyl 2-[4-[(1-methylindol-3-yl)methyl]-1-oxophthalazin-2-yl]acetate

C22H21N3O3 — CID 46175682

IUPACethyl 2-[4-[(1-methylindol-3-yl)methyl]-1-oxophthalazin-2-yl]acetate
SMILESCCOC(=O)Cn1nc(Cc2cn(C)c3ccccc23)c2ccccc2c1=O
InChIInChI=1S/C22H21N3O3/c1-3-28-21(26)14-25-22(27)18-10-5-4-9-17(18)19(23-25)12-15-13-24(2)20-11-7-6-8-16(15)20/h4-11,13H,3,12,14H2,1-2H3
InChIKeyCQGWJXNJMOWBFJ-UHFFFAOYSA-N
MW375.43 g/mol
LogP3.04
Rot. Bonds5

About ethyl 2-[4-[(1-methylindol-3-yl)methyl]-1-oxophthalazin-2-yl]acetate

ethyl 2-[4-[(1-methylindol-3-yl)methyl]-1-oxophthalazin-2-yl]acetate (PubChem CID 46175682) has the molecular formula C22H21N3O3 and a molecular weight of 375.43 g/mol. Its IUPAC name is ethyl 2-[4-[(1-methylindol-3-yl)methyl]-1-oxophthalazin-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[(1-methylindol-3-yl)methyl]-1-oxophthalazin-2-yl]acetate
PubChem CID46175682
Molecular FormulaC22H21N3O3
Molecular Weight375.43 g/mol
Exact Mass375.16
IUPAC Nameethyl 2-[4-[(1-methylindol-3-yl)methyl]-1-oxophthalazin-2-yl]acetate
SMILESCCOC(=O)Cn1nc(Cc2cn(C)c3ccccc23)c2ccccc2c1=O
InChIInChI=1S/C22H21N3O3/c1-3-28-21(26)14-25-22(27)18-10-5-4-9-17(18)19(23-25)12-15-13-24(2)20-11-7-6-8-16(15)20/h4-11,13H,3,12,14H2,1-2H3
InChIKeyCQGWJXNJMOWBFJ-UHFFFAOYSA-N
XLogP3.04
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(1-methylindol-3-yl)methyl]-1-oxophthalazin-2-yl]acetate?
The IUPAC name of ethyl 2-[4-[(1-methylindol-3-yl)methyl]-1-oxophthalazin-2-yl]acetate (CID 46175682) is ethyl 2-[4-[(1-methylindol-3-yl)methyl]-1-oxophthalazin-2-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[(1-methylindol-3-yl)methyl]-1-oxophthalazin-2-yl]acetate?
The canonical SMILES for ethyl 2-[4-[(1-methylindol-3-yl)methyl]-1-oxophthalazin-2-yl]acetate is CCOC(=O)Cn1nc(Cc2cn(C)c3ccccc23)c2ccccc2c1=O.
What is the InChIKey of ethyl 2-[4-[(1-methylindol-3-yl)methyl]-1-oxophthalazin-2-yl]acetate?
The InChIKey is CQGWJXNJMOWBFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3/c1-3-28-21(26)14-25-22(27)18-10-5-4-9-17(18)19(23-25)12-15-13-24(2)20-11-7-6-8-16(15)20/h4-11,13H,3,12,14H2,1-2H3.
What are the key properties of ethyl 2-[4-[(1-methylindol-3-yl)methyl]-1-oxophthalazin-2-yl]acetate?
ethyl 2-[4-[(1-methylindol-3-yl)methyl]-1-oxophthalazin-2-yl]acetate has a molecular weight of 375.43 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(1-methylindol-3-yl)methyl]-1-oxophthalazin-2-yl]acetate is sourced from PubChem (CID 46175682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).