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

C25H20ClNO5 — CID 51577965

IUPAC(1R,3aR,6aS)-1-(2-chlorophenyl)-5-cyclopentylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
SMILESO=C1[C@H]2[C@@H](C(=O)N1C1CCCC1)C1(O[C@H]2c2ccccc2Cl)C(=O)c2ccccc2C1=O
InChIInChI=1S/C25H20ClNO5/c26-17-12-6-5-11-16(17)20-18-19(24(31)27(23(18)30)13-7-1-2-8-13)25(32-20)21(28)14-9-3-4-10-15(14)22(25)29/h3-6,9-13,18-20H,1-2,7-8H2/t18-,19-,20-/m0/s1
InChIKeyYBJZLDUSZIIPTM-UFYCRDLUSA-N
MW449.89 g/mol
LogP3.77
Rot. Bonds2

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

(1R,3aR,6aS)-1-(2-chlorophenyl)-5-cyclopentylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone (PubChem CID 51577965) has the molecular formula C25H20ClNO5 and a molecular weight of 449.89 g/mol. Its IUPAC name is (1R,3aR,6aS)-1-(2-chlorophenyl)-5-cyclopentylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone.

Molecular Properties

Compound Name(1R,3aR,6aS)-1-(2-chlorophenyl)-5-cyclopentylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
PubChem CID51577965
Molecular FormulaC25H20ClNO5
Molecular Weight449.89 g/mol
Exact Mass449.10
IUPAC Name(1R,3aR,6aS)-1-(2-chlorophenyl)-5-cyclopentylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
SMILESO=C1[C@H]2[C@@H](C(=O)N1C1CCCC1)C1(O[C@H]2c2ccccc2Cl)C(=O)c2ccccc2C1=O
InChIInChI=1S/C25H20ClNO5/c26-17-12-6-5-11-16(17)20-18-19(24(31)27(23(18)30)13-7-1-2-8-13)25(32-20)21(28)14-9-3-4-10-15(14)22(25)29/h3-6,9-13,18-20H,1-2,7-8H2/t18-,19-,20-/m0/s1
InChIKeyYBJZLDUSZIIPTM-UFYCRDLUSA-N
XLogP3.77
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.89
LogP ≤ 53.77
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

(1S,3aS,6aR)-5-cyclopentyl-1-(2,4-dichlorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 6555233
(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
(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)-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
(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,3aR,6aS)-1-(2-chlorophenyl)-5-(2-ethylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 11946920
(1R,3aS,6aR)-1-(2-chlorophenyl)-5-[2-(trifluoromethyl)phenyl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 99724955
(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,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
(1S,3aS,6aR)-5-(2-chlorophenyl)-1-(2-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 162665975

Frequently Asked Questions

What is the IUPAC name of (1R,3aR,6aS)-1-(2-chlorophenyl)-5-cyclopentylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?
The IUPAC name of (1R,3aR,6aS)-1-(2-chlorophenyl)-5-cyclopentylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone (CID 51577965) is (1R,3aR,6aS)-1-(2-chlorophenyl)-5-cyclopentylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone.
What is the SMILES notation for (1R,3aR,6aS)-1-(2-chlorophenyl)-5-cyclopentylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?
The canonical SMILES for (1R,3aR,6aS)-1-(2-chlorophenyl)-5-cyclopentylspiro[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](C(=O)N1C1CCCC1)C1(O[C@H]2c2ccccc2Cl)C(=O)c2ccccc2C1=O.
What is the InChIKey of (1R,3aR,6aS)-1-(2-chlorophenyl)-5-cyclopentylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?
The InChIKey is YBJZLDUSZIIPTM-UFYCRDLUSA-N. The full InChI is InChI=1S/C25H20ClNO5/c26-17-12-6-5-11-16(17)20-18-19(24(31)27(23(18)30)13-7-1-2-8-13)25(32-20)21(28)14-9-3-4-10-15(14)22(25)29/h3-6,9-13,18-20H,1-2,7-8H2/t18-,19-,20-/m0/s1.
What are the key properties of (1R,3aR,6aS)-1-(2-chlorophenyl)-5-cyclopentylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?
(1R,3aR,6aS)-1-(2-chlorophenyl)-5-cyclopentylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone has a molecular weight of 449.89 g/mol, XLogP of 3.77, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,6aS)-1-(2-chlorophenyl)-5-cyclopentylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone is sourced from PubChem (CID 51577965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).