ethyl (1R,3aR,6aR)-5-(4-chlorophenyl)-3-(1-hydroxy-3-oxoinden-2-yl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-1-carboxylate

C24H17ClN2O6 — CID 136756361

IUPACethyl (1R,3aR,6aR)-5-(4-chlorophenyl)-3-(1-hydroxy-3-oxoinden-2-yl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-1-carboxylate
SMILESCCOC(=O)[C@@H]1N=C(C2=C(O)c3ccccc3C2=O)[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]21
InChIInChI=1S/C24H17ClN2O6/c1-2-33-24(32)19-16-15(22(30)27(23(16)31)12-9-7-11(25)8-10-12)18(26-19)17-20(28)13-5-3-4-6-14(13)21(17)29/h3-10,15-16,19,28H,2H2,1H3/t15-,16-,19-/m1/s1
InChIKeyCIZCQFBTWVCDMT-GPMSIDNRSA-N
MW464.86 g/mol
LogP3.00
Rot. Bonds4

About ethyl (1R,3aR,6aR)-5-(4-chlorophenyl)-3-(1-hydroxy-3-oxoinden-2-yl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-1-carboxylate

ethyl (1R,3aR,6aR)-5-(4-chlorophenyl)-3-(1-hydroxy-3-oxoinden-2-yl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-1-carboxylate (PubChem CID 136756361) has the molecular formula C24H17ClN2O6 and a molecular weight of 464.86 g/mol. Its IUPAC name is ethyl (1R,3aR,6aR)-5-(4-chlorophenyl)-3-(1-hydroxy-3-oxoinden-2-yl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,3aR,6aR)-5-(4-chlorophenyl)-3-(1-hydroxy-3-oxoinden-2-yl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-1-carboxylate
PubChem CID136756361
Molecular FormulaC24H17ClN2O6
Molecular Weight464.86 g/mol
Exact Mass464.08
IUPAC Nameethyl (1R,3aR,6aR)-5-(4-chlorophenyl)-3-(1-hydroxy-3-oxoinden-2-yl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-1-carboxylate
SMILESCCOC(=O)[C@@H]1N=C(C2=C(O)c3ccccc3C2=O)[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]21
InChIInChI=1S/C24H17ClN2O6/c1-2-33-24(32)19-16-15(22(30)27(23(16)31)12-9-7-11(25)8-10-12)18(26-19)17-20(28)13-5-3-4-6-14(13)21(17)29/h3-10,15-16,19,28H,2H2,1H3/t15-,16-,19-/m1/s1
InChIKeyCIZCQFBTWVCDMT-GPMSIDNRSA-N
XLogP3.00
TPSA113.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.86
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_C(7)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-(4-chlorophenyl)-3-(1-hydroxy-3-oxoinden-2-yl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-1-carboxylate
CID 135466783
(1R,3aS,6aR)-3-(1-hydroxy-3-oxoinden-2-yl)-4,6-dioxo-5-phenyl-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-1-carboxylic acid
CID 136756356
methyl (1R,3aS,6aR)-3-(4-chlorophenyl)-4,6-dioxo-5-phenyl-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-1-carboxylate
CID 102142543
(1R,3aS,6aS)-3-(1-hydroxy-3-oxoinden-2-yl)-5-(3-methylphenyl)-1-pyridin-2-yl-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione
CID 136856837
(1S,3aR,6aR)-3-(1-hydroxy-3-oxoinden-2-yl)-5-(3-methylphenyl)-1-pyridin-2-yl-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione
CID 136828066
ethyl 3-(1,3-dioxoinden-2-yl)-4,6-dioxo-5-[3-(trifluoromethyl)phenyl]-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-1-carboxylate
CID 170913247
ethyl (3aR,6aR)-5-(4-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-3-carboxylate
CID 944052
ethyl (3aS,6aR)-5-(4-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-3-carboxylate
CID 6546690
ethyl 4-[(3aR,6aS)-3-(2-chlorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate
CID 7707410
ethyl (2S,6S,8R,12S)-4,10-bis(4-chlorophenyl)-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate
CID 95241309
ethyl (6S,8R,12S)-4,10-bis(4-chlorophenyl)-1,14-dimethyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-13-carboxylate
CID 162996596
ethyl (3aR,6aR)-5-(4-chlorophenyl)-1-nitroso-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 7474321

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,3aR,6aR)-5-(4-chlorophenyl)-3-(1-hydroxy-3-oxoinden-2-yl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-1-carboxylate?
The IUPAC name of ethyl (1R,3aR,6aR)-5-(4-chlorophenyl)-3-(1-hydroxy-3-oxoinden-2-yl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-1-carboxylate (CID 136756361) is ethyl (1R,3aR,6aR)-5-(4-chlorophenyl)-3-(1-hydroxy-3-oxoinden-2-yl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-1-carboxylate.
What is the SMILES notation for ethyl (1R,3aR,6aR)-5-(4-chlorophenyl)-3-(1-hydroxy-3-oxoinden-2-yl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-1-carboxylate?
The canonical SMILES for ethyl (1R,3aR,6aR)-5-(4-chlorophenyl)-3-(1-hydroxy-3-oxoinden-2-yl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-1-carboxylate is CCOC(=O)[C@@H]1N=C(C2=C(O)c3ccccc3C2=O)[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]21.
What is the InChIKey of ethyl (1R,3aR,6aR)-5-(4-chlorophenyl)-3-(1-hydroxy-3-oxoinden-2-yl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-1-carboxylate?
The InChIKey is CIZCQFBTWVCDMT-GPMSIDNRSA-N. The full InChI is InChI=1S/C24H17ClN2O6/c1-2-33-24(32)19-16-15(22(30)27(23(16)31)12-9-7-11(25)8-10-12)18(26-19)17-20(28)13-5-3-4-6-14(13)21(17)29/h3-10,15-16,19,28H,2H2,1H3/t15-,16-,19-/m1/s1.
What are the key properties of ethyl (1R,3aR,6aR)-5-(4-chlorophenyl)-3-(1-hydroxy-3-oxoinden-2-yl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-1-carboxylate?
ethyl (1R,3aR,6aR)-5-(4-chlorophenyl)-3-(1-hydroxy-3-oxoinden-2-yl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-1-carboxylate has a molecular weight of 464.86 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,3aR,6aR)-5-(4-chlorophenyl)-3-(1-hydroxy-3-oxoinden-2-yl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-1-carboxylate is sourced from PubChem (CID 136756361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).