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

C27H18ClNO5 — CID 7108046

IUPAC(1S,3aS,6aR)-1-(2-chlorophenyl)-5-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
SMILESCc1ccc(N2C(=O)[C@H]3[C@@H](c4ccccc4Cl)OC4(C(=O)c5ccccc5C4=O)[C@H]3C2=O)cc1
InChIInChI=1S/C27H18ClNO5/c1-14-10-12-15(13-11-14)29-25(32)20-21(26(29)33)27(34-22(20)18-8-4-5-9-19(18)28)23(30)16-6-2-3-7-17(16)24(27)31/h2-13,20-22H,1H3/t20-,21-,22-/m1/s1
InChIKeyUHVJJAGZCZAETN-YPAWHYETSA-N
MW471.90 g/mol
LogP4.34
Rot. Bonds2

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

(1S,3aS,6aR)-1-(2-chlorophenyl)-5-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone (PubChem CID 7108046) has the molecular formula C27H18ClNO5 and a molecular weight of 471.90 g/mol. Its IUPAC name is (1S,3aS,6aR)-1-(2-chlorophenyl)-5-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone.

Molecular Properties

Compound Name(1S,3aS,6aR)-1-(2-chlorophenyl)-5-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
PubChem CID7108046
Molecular FormulaC27H18ClNO5
Molecular Weight471.90 g/mol
Exact Mass471.09
IUPAC Name(1S,3aS,6aR)-1-(2-chlorophenyl)-5-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
SMILESCc1ccc(N2C(=O)[C@H]3[C@@H](c4ccccc4Cl)OC4(C(=O)c5ccccc5C4=O)[C@H]3C2=O)cc1
InChIInChI=1S/C27H18ClNO5/c1-14-10-12-15(13-11-14)29-25(32)20-21(26(29)33)27(34-22(20)18-8-4-5-9-19(18)28)23(30)16-6-2-3-7-17(16)24(27)31/h2-13,20-22H,1H3/t20-,21-,22-/m1/s1
InChIKeyUHVJJAGZCZAETN-YPAWHYETSA-N
XLogP4.34
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.90
LogP ≤ 54.34
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': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(1R,3aS,6aS)-1-(2-chlorophenyl)-5-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 7108044
(1S,3aR,6aS)-1-(3-chloro-2-methylphenyl)-5-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 51528083
1-(2,3-dichlorophenyl)-5-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 2861562
(1R,3aR,6aS)-5-(4-bromophenyl)-1-(2-chlorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 98108774
(1R,3aS,6aS)-5-(4-bromophenyl)-1-(2-chlorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 99731912
(1R,3aS,6aS)-1-(2-chlorophenyl)-5-(3-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 124834055
(1S,3aR,6aS)-1-(2-chlorophenyl)-5-(3-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 27825292
(1R,3aR,6aS)-1-(2-chlorophenyl)-5-(3-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 27825294
(1R,3aS,6aR)-1-(3-chloro-2-methylphenyl)-5-(4-chlorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 1367741
(1R,3aS,6aS)-5-(4-chlorophenyl)-1-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 124834509
(1S,3aS,6aS)-5-(4-methylphenyl)-1-naphthalen-1-ylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 98216472
(1R,3aR,6aS)-1-(2-chlorophenyl)-5-(4-nitrophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 7108048

Frequently Asked Questions

What is the IUPAC name of (1S,3aS,6aR)-1-(2-chlorophenyl)-5-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?
The IUPAC name of (1S,3aS,6aR)-1-(2-chlorophenyl)-5-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone (CID 7108046) is (1S,3aS,6aR)-1-(2-chlorophenyl)-5-(4-methylphenyl)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,3aS,6aR)-1-(2-chlorophenyl)-5-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?
The canonical SMILES for (1S,3aS,6aR)-1-(2-chlorophenyl)-5-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone is Cc1ccc(N2C(=O)[C@H]3[C@@H](c4ccccc4Cl)OC4(C(=O)c5ccccc5C4=O)[C@H]3C2=O)cc1.
What is the InChIKey of (1S,3aS,6aR)-1-(2-chlorophenyl)-5-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?
The InChIKey is UHVJJAGZCZAETN-YPAWHYETSA-N. The full InChI is InChI=1S/C27H18ClNO5/c1-14-10-12-15(13-11-14)29-25(32)20-21(26(29)33)27(34-22(20)18-8-4-5-9-19(18)28)23(30)16-6-2-3-7-17(16)24(27)31/h2-13,20-22H,1H3/t20-,21-,22-/m1/s1.
What are the key properties of (1S,3aS,6aR)-1-(2-chlorophenyl)-5-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?
(1S,3aS,6aR)-1-(2-chlorophenyl)-5-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone has a molecular weight of 471.90 g/mol, XLogP of 4.34, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aS,6aR)-1-(2-chlorophenyl)-5-(4-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone is sourced from PubChem (CID 7108046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).