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

C25H17F3N2O6 — CID 170913247

IUPACethyl 3-(1,3-dioxoinden-2-yl)-4,6-dioxo-5-[3-(trifluoromethyl)phenyl]-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-1-carboxylate
SMILESCCOC(=O)C1N=C(C2C(=O)c3ccccc3C2=O)C2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)C12
InChIInChI=1S/C25H17F3N2O6/c1-2-36-24(35)19-16-15(18(29-19)17-20(31)13-8-3-4-9-14(13)21(17)32)22(33)30(23(16)34)12-7-5-6-11(10-12)25(26,27)28/h3-10,15-17,19H,2H2,1H3
InChIKeyYCXVOVPZKRGEPW-UHFFFAOYSA-N
MW498.41 g/mol
LogP2.89
Rot. Bonds4

About 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

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 (PubChem CID 170913247) has the molecular formula C25H17F3N2O6 and a molecular weight of 498.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 3-(1,3-dioxoinden-2-yl)-4,6-dioxo-5-[3-(trifluoromethyl)phenyl]-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-1-carboxylate
PubChem CID170913247
Molecular FormulaC25H17F3N2O6
Molecular Weight498.41 g/mol
Exact Mass498.10
IUPAC Nameethyl 3-(1,3-dioxoinden-2-yl)-4,6-dioxo-5-[3-(trifluoromethyl)phenyl]-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-1-carboxylate
SMILESCCOC(=O)C1N=C(C2C(=O)c3ccccc3C2=O)C2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)C12
InChIInChI=1S/C25H17F3N2O6/c1-2-36-24(35)19-16-15(18(29-19)17-20(31)13-8-3-4-9-14(13)21(17)32)22(33)30(23(16)34)12-7-5-6-11(10-12)25(26,27)28/h3-10,15-17,19H,2H2,1H3
InChIKeyYCXVOVPZKRGEPW-UHFFFAOYSA-N
XLogP2.89
TPSA110.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.41
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C1N=C(C2C(=O)c3ccccc3C2=O)C2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)C12.
What is the InChIKey of 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?
The InChIKey is YCXVOVPZKRGEPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F3N2O6/c1-2-36-24(35)19-16-15(18(29-19)17-20(31)13-8-3-4-9-14(13)21(17)32)22(33)30(23(16)34)12-7-5-6-11(10-12)25(26,27)28/h3-10,15-17,19H,2H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 498.41 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170913247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).