[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate

C21H18N2O4 — CID 8785250

IUPAC[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate
SMILESC[C@H](OC(=O)c1n[nH]c(=O)c2ccccc12)C(=O)c1ccc2c(c1)CCC2
InChIInChI=1S/C21H18N2O4/c1-12(19(24)15-10-9-13-5-4-6-14(13)11-15)27-21(26)18-16-7-2-3-8-17(16)20(25)23-22-18/h2-3,7-12H,4-6H2,1H3,(H,23,25)/t12-/m0/s1
InChIKeyRUWOLIZRXKSUHZ-LBPRGKRZSA-N
MW362.39 g/mol
LogP2.84
Rot. Bonds4

About [(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate

[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate (PubChem CID 8785250) has the molecular formula C21H18N2O4 and a molecular weight of 362.39 g/mol. Its IUPAC name is [(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate
PubChem CID8785250
Molecular FormulaC21H18N2O4
Molecular Weight362.39 g/mol
Exact Mass362.13
IUPAC Name[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate
SMILESC[C@H](OC(=O)c1n[nH]c(=O)c2ccccc12)C(=O)c1ccc2c(c1)CCC2
InChIInChI=1S/C21H18N2O4/c1-12(19(24)15-10-9-13-5-4-6-14(13)11-15)27-21(26)18-16-7-2-3-8-17(16)20(25)23-22-18/h2-3,7-12H,4-6H2,1H3,(H,23,25)/t12-/m0/s1
InChIKeyRUWOLIZRXKSUHZ-LBPRGKRZSA-N
XLogP2.84
TPSA89.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate with MolForge

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Related Compounds

[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate
CID 8785197
[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate
CID 7898323
[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate
CID 7761801
[(2S)-1-[4-(2,2-dimethylpropanoylamino)phenyl]-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate
CID 8785243
[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-bromobenzoate
CID 7866252
[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 7839828
[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate
CID 7824653
[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
CID 7490560
[(2R)-1-(3,4-difluorophenyl)-1-oxopropan-2-yl] 1H-indazole-3-carboxylate
CID 27010664
[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 1H-indazole-3-carboxylate
CID 25345206
[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204098
(1-oxo-1-phenylpropan-2-yl) 1H-indazole-3-carboxylate
CID 16578204

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate?
The IUPAC name of [(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate (CID 8785250) is [(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate.
What is the SMILES notation for [(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate?
The canonical SMILES for [(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate is C[C@H](OC(=O)c1n[nH]c(=O)c2ccccc12)C(=O)c1ccc2c(c1)CCC2.
What is the InChIKey of [(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate?
The InChIKey is RUWOLIZRXKSUHZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H18N2O4/c1-12(19(24)15-10-9-13-5-4-6-14(13)11-15)27-21(26)18-16-7-2-3-8-17(16)20(25)23-22-18/h2-3,7-12H,4-6H2,1H3,(H,23,25)/t12-/m0/s1.
What are the key properties of [(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate?
[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate has a molecular weight of 362.39 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate is sourced from PubChem (CID 8785250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).