N-[4-[(1R,3aR,6aR)-1-(4-bromophenyl)-1',3',4,6-tetraoxospiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-5-yl]phenyl]acetamide

C28H19BrN2O6 — CID 98108973

About N-[4-[(1R,3aR,6aR)-1-(4-bromophenyl)-1',3',4,6-tetraoxospiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-5-yl]phenyl]acetamide

N-[4-[(1R,3aR,6aR)-1-(4-bromophenyl)-1',3',4,6-tetraoxospiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-5-yl]phenyl]acetamide (PubChem CID 98108973) has the molecular formula C28H19BrN2O6 and a molecular weight of 559.37 g/mol. Its IUPAC name is N-[4-[(1R,3aR,6aR)-1-(4-bromophenyl)-1',3',4,6-tetraoxospiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-5-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[(1R,3aR,6aR)-1-(4-bromophenyl)-1',3',4,6-tetraoxospiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-5-yl]phenyl]acetamide
• PubChem CID: 98108973
• Molecular Formula: C28H19BrN2O6
• Molecular Weight: 559.37 g/mol
• Exact Mass: 558.04
• IUPAC Name: N-[4-[(1R,3aR,6aR)-1-(4-bromophenyl)-1',3',4,6-tetraoxospiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-5-yl]phenyl]acetamide
• SMILES: CC(=O)Nc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)C2(O[C@H]3c3ccc(Br)cc3)C(=O)c3ccccc3C2=O)cc1
• InChI: InChI=1S/C28H19BrN2O6/c1-14(32)30-17-10-12-18(13-11-17)31-26(35)21-22(27(31)36)28(37-23(21)15-6-8-16(29)9-7-15)24(33)19-4-2-3-5-20(19)25(28)34/h2-13,21-23H,1H3,(H,30,32)/t21-,22+,23+/m1/s1
• InChIKey: PBDLFARXVVBXFR-VJBWXMMDSA-N
• XLogP: 4.10
• TPSA: 109.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.37
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[(1R,3aR,6aR)-1-(4-bromophenyl)-1',3',4,6-tetraoxospiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-5-yl]phenyl]acetamide?

The IUPAC name of N-[4-[(1R,3aR,6aR)-1-(4-bromophenyl)-1',3',4,6-tetraoxospiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-5-yl]phenyl]acetamide (CID 98108973) is N-[4-[(1R,3aR,6aR)-1-(4-bromophenyl)-1',3',4,6-tetraoxospiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-5-yl]phenyl]acetamide.

What is the SMILES notation for N-[4-[(1R,3aR,6aR)-1-(4-bromophenyl)-1',3',4,6-tetraoxospiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-5-yl]phenyl]acetamide?

The canonical SMILES for N-[4-[(1R,3aR,6aR)-1-(4-bromophenyl)-1',3',4,6-tetraoxospiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-5-yl]phenyl]acetamide is CC(=O)Nc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)C2(O[C@H]3c3ccc(Br)cc3)C(=O)c3ccccc3C2=O)cc1.

What is the InChIKey of N-[4-[(1R,3aR,6aR)-1-(4-bromophenyl)-1',3',4,6-tetraoxospiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-5-yl]phenyl]acetamide?

The InChIKey is PBDLFARXVVBXFR-VJBWXMMDSA-N. The full InChI is InChI=1S/C28H19BrN2O6/c1-14(32)30-17-10-12-18(13-11-17)31-26(35)21-22(27(31)36)28(37-23(21)15-6-8-16(29)9-7-15)24(33)19-4-2-3-5-20(19)25(28)34/h2-13,21-23H,1H3,(H,30,32)/t21-,22+,23+/m1/s1.

What are the key properties of N-[4-[(1R,3aR,6aR)-1-(4-bromophenyl)-1',3',4,6-tetraoxospiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-5-yl]phenyl]acetamide?

N-[4-[(1R,3aR,6aR)-1-(4-bromophenyl)-1',3',4,6-tetraoxospiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-5-yl]phenyl]acetamide has a molecular weight of 559.37 g/mol, XLogP of 4.10, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(1R,3aR,6aR)-1-(4-bromophenyl)-1',3',4,6-tetraoxospiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-5-yl]phenyl]acetamide is sourced from PubChem (CID 98108973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).