(1S,3aR,6aS)-5-(4-bromophenyl)-1-(3-iodophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone

C26H15BrINO5 — CID 99692985

IUPAC(1S,3aR,6aS)-5-(4-bromophenyl)-1-(3-iodophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
SMILESO=C1[C@@H]2[C@@H](c3cccc(I)c3)OC3(C(=O)c4ccccc4C3=O)[C@@H]2C(=O)N1c1ccc(Br)cc1
InChIInChI=1S/C26H15BrINO5/c27-14-8-10-16(11-9-14)29-24(32)19-20(25(29)33)26(34-21(19)13-4-3-5-15(28)12-13)22(30)17-6-1-2-7-18(17)23(26)31/h1-12,19-21H/t19-,20-,21+/m0/s1
InChIKeyOIOVCZZXHAXGNC-PCCBWWKXSA-N
MW628.22 g/mol
LogP4.75
Rot. Bonds2

About (1S,3aR,6aS)-5-(4-bromophenyl)-1-(3-iodophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone

(1S,3aR,6aS)-5-(4-bromophenyl)-1-(3-iodophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone (PubChem CID 99692985) has the molecular formula C26H15BrINO5 and a molecular weight of 628.22 g/mol. Its IUPAC name is (1S,3aR,6aS)-5-(4-bromophenyl)-1-(3-iodophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone.

Molecular Properties

Compound Name(1S,3aR,6aS)-5-(4-bromophenyl)-1-(3-iodophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
PubChem CID99692985
Molecular FormulaC26H15BrINO5
Molecular Weight628.22 g/mol
Exact Mass626.92
IUPAC Name(1S,3aR,6aS)-5-(4-bromophenyl)-1-(3-iodophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
SMILESO=C1[C@@H]2[C@@H](c3cccc(I)c3)OC3(C(=O)c4ccccc4C3=O)[C@@H]2C(=O)N1c1ccc(Br)cc1
InChIInChI=1S/C26H15BrINO5/c27-14-8-10-16(11-9-14)29-24(32)19-20(25(29)33)26(34-21(19)13-4-3-5-15(28)12-13)22(30)17-6-1-2-7-18(17)23(26)31/h1-12,19-21H/t19-,20-,21+/m0/s1
InChIKeyOIOVCZZXHAXGNC-PCCBWWKXSA-N
XLogP4.75
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.22
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,3aR,6aS)-5-(4-bromophenyl)-1-(3-iodophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?
The IUPAC name of (1S,3aR,6aS)-5-(4-bromophenyl)-1-(3-iodophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone (CID 99692985) is (1S,3aR,6aS)-5-(4-bromophenyl)-1-(3-iodophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone.
What is the SMILES notation for (1S,3aR,6aS)-5-(4-bromophenyl)-1-(3-iodophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?
The canonical SMILES for (1S,3aR,6aS)-5-(4-bromophenyl)-1-(3-iodophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone is O=C1[C@@H]2[C@@H](c3cccc(I)c3)OC3(C(=O)c4ccccc4C3=O)[C@@H]2C(=O)N1c1ccc(Br)cc1.
What is the InChIKey of (1S,3aR,6aS)-5-(4-bromophenyl)-1-(3-iodophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?
The InChIKey is OIOVCZZXHAXGNC-PCCBWWKXSA-N. The full InChI is InChI=1S/C26H15BrINO5/c27-14-8-10-16(11-9-14)29-24(32)19-20(25(29)33)26(34-21(19)13-4-3-5-15(28)12-13)22(30)17-6-1-2-7-18(17)23(26)31/h1-12,19-21H/t19-,20-,21+/m0/s1.
What are the key properties of (1S,3aR,6aS)-5-(4-bromophenyl)-1-(3-iodophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?
(1S,3aR,6aS)-5-(4-bromophenyl)-1-(3-iodophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone has a molecular weight of 628.22 g/mol, XLogP of 4.75, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aR,6aS)-5-(4-bromophenyl)-1-(3-iodophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone is sourced from PubChem (CID 99692985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).