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

C24H17ClN2O6 — CID 135466783

IUPACethyl 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)C1N=C(C2=C(O)c3ccccc3C2=O)C2C(=O)N(c3ccc(Cl)cc3)C(=O)C12
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
InChIKeyCIZCQFBTWVCDMT-UHFFFAOYSA-N
MW464.86 g/mol
LogP3.00
Rot. Bonds4

About 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

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 (PubChem CID 135466783) has the molecular formula C24H17ClN2O6 and a molecular weight of 464.86 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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 CID135466783
Molecular FormulaC24H17ClN2O6
Molecular Weight464.86 g/mol
Exact Mass464.08
IUPAC Nameethyl 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)C1N=C(C2=C(O)c3ccccc3C2=O)C2C(=O)N(c3ccc(Cl)cc3)C(=O)C12
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
InChIKeyCIZCQFBTWVCDMT-UHFFFAOYSA-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'}

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C1N=C(C2=C(O)c3ccccc3C2=O)C2C(=O)N(c3ccc(Cl)cc3)C(=O)C12.
What is the InChIKey of 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?
The InChIKey is CIZCQFBTWVCDMT-UHFFFAOYSA-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.
What are the key properties of 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?
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 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 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 135466783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).