[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate

C21H18N2O4 — CID 7675069

IUPAC[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
SMILESCn1nc(C(=O)OCC(=O)c2ccc3c(c2)CCC3)c2ccccc2c1=O
InChIInChI=1S/C21H18N2O4/c1-23-20(25)17-8-3-2-7-16(17)19(22-23)21(26)27-12-18(24)15-10-9-13-5-4-6-14(13)11-15/h2-3,7-11H,4-6,12H2,1H3
InChIKeyUZGGYRZQFDTFHQ-UHFFFAOYSA-N
MW362.39 g/mol
LogP2.46
Rot. Bonds4

About [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate

[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate (PubChem CID 7675069) has the molecular formula C21H18N2O4 and a molecular weight of 362.39 g/mol. Its IUPAC name is [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
PubChem CID7675069
Molecular FormulaC21H18N2O4
Molecular Weight362.39 g/mol
Exact Mass362.13
IUPAC Name[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
SMILESCn1nc(C(=O)OCC(=O)c2ccc3c(c2)CCC3)c2ccccc2c1=O
InChIInChI=1S/C21H18N2O4/c1-23-20(25)17-8-3-2-7-16(17)19(22-23)21(26)27-12-18(24)15-10-9-13-5-4-6-14(13)11-15/h2-3,7-11H,4-6,12H2,1H3
InChIKeyUZGGYRZQFDTFHQ-UHFFFAOYSA-N
XLogP2.46
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 55309003
[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate
CID 7898323
[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 7675068
[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate
CID 30368942
[2-(tert-butylamino)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 2488776
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 2-methoxybenzoate
CID 7485451
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] pyridine-4-carboxylate
CID 7478089
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 2-phenylquinoline-4-carboxylate
CID 7866840
[2-[2-(3,4-dimethoxybenzoyl)hydrazinyl]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 55309023
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate
CID 9133609
[2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 7675414
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 2533328

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate?
The IUPAC name of [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate (CID 7675069) is [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate?
The canonical SMILES for [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate is Cn1nc(C(=O)OCC(=O)c2ccc3c(c2)CCC3)c2ccccc2c1=O.
What is the InChIKey of [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate?
The InChIKey is UZGGYRZQFDTFHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O4/c1-23-20(25)17-8-3-2-7-16(17)19(22-23)21(26)27-12-18(24)15-10-9-13-5-4-6-14(13)11-15/h2-3,7-11H,4-6,12H2,1H3.
What are the key properties of [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate?
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate has a molecular weight of 362.39 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 7675069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).