ethyl 4-[(E)-[(2S)-2-(4-bromophenyl)-4,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

C26H24BrN3O5 — CID 98375060

About ethyl 4-[(E)-[(2S)-2-(4-bromophenyl)-4,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

ethyl 4-[(E)-[(2S)-2-(4-bromophenyl)-4,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 98375060) has the molecular formula C26H24BrN3O5 and a molecular weight of 538.40 g/mol. Its IUPAC name is ethyl 4-[(E)-[(2S)-2-(4-bromophenyl)-4,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[(E)-[(2S)-2-(4-bromophenyl)-4,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
• PubChem CID: 98375060
• Molecular Formula: C26H24BrN3O5
• Molecular Weight: 538.40 g/mol
• Exact Mass: 537.09
• IUPAC Name: ethyl 4-[(E)-[(2S)-2-(4-bromophenyl)-4,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
• SMILES: CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(Br)cc2)c1C
• InChI: InChI=1S/C26H24BrN3O5/c1-4-35-26(34)21-14(2)19(15(3)29-21)23(31)20-22(17-7-9-18(27)10-8-17)30(25(33)24(20)32)13-16-6-5-11-28-12-16/h5-12,22,29,31H,4,13H2,1-3H3/b23-20+/t22-/m0/s1
• InChIKey: ALZWMPGDTSGMPO-HFEWCJDKSA-N
• XLogP: 4.59
• TPSA: 112.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.40
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(E)-[(2S)-2-(4-bromophenyl)-4,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?

The IUPAC name of ethyl 4-[(E)-[(2S)-2-(4-bromophenyl)-4,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 98375060) is ethyl 4-[(E)-[(2S)-2-(4-bromophenyl)-4,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

What is the SMILES notation for ethyl 4-[(E)-[(2S)-2-(4-bromophenyl)-4,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?

The canonical SMILES for ethyl 4-[(E)-[(2S)-2-(4-bromophenyl)-4,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(Br)cc2)c1C.

What is the InChIKey of ethyl 4-[(E)-[(2S)-2-(4-bromophenyl)-4,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?

The InChIKey is ALZWMPGDTSGMPO-HFEWCJDKSA-N. The full InChI is InChI=1S/C26H24BrN3O5/c1-4-35-26(34)21-14(2)19(15(3)29-21)23(31)20-22(17-7-9-18(27)10-8-17)30(25(33)24(20)32)13-16-6-5-11-28-12-16/h5-12,22,29,31H,4,13H2,1-3H3/b23-20+/t22-/m0/s1.

What are the key properties of ethyl 4-[(E)-[(2S)-2-(4-bromophenyl)-4,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?

ethyl 4-[(E)-[(2S)-2-(4-bromophenyl)-4,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 538.40 g/mol, XLogP of 4.59, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(E)-[(2S)-2-(4-bromophenyl)-4,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 98375060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).