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

C27H16Cl3NO5 — CID 98109177

IUPAC(1R,3aR,6aS)-5-(5-chloro-2-methylphenyl)-1-(2,4-dichlorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
SMILESCc1ccc(Cl)cc1N1C(=O)[C@H]2[C@@H](C1=O)C1(O[C@H]2c2ccc(Cl)cc2Cl)C(=O)c2ccccc2C1=O
InChIInChI=1S/C27H16Cl3NO5/c1-12-6-7-14(29)11-19(12)31-25(34)20-21(26(31)35)27(23(32)15-4-2-3-5-16(15)24(27)33)36-22(20)17-9-8-13(28)10-18(17)30/h2-11,20-22H,1H3/t20-,21-,22-/m0/s1
InChIKeyWTVXAUUZHDFMAO-FKBYEOEOSA-N
MW540.79 g/mol
LogP5.65
Rot. Bonds2

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

(1R,3aR,6aS)-5-(5-chloro-2-methylphenyl)-1-(2,4-dichlorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone (PubChem CID 98109177) has the molecular formula C27H16Cl3NO5 and a molecular weight of 540.79 g/mol. Its IUPAC name is (1R,3aR,6aS)-5-(5-chloro-2-methylphenyl)-1-(2,4-dichlorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone.

Molecular Properties

Compound Name(1R,3aR,6aS)-5-(5-chloro-2-methylphenyl)-1-(2,4-dichlorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
PubChem CID98109177
Molecular FormulaC27H16Cl3NO5
Molecular Weight540.79 g/mol
Exact Mass539.01
IUPAC Name(1R,3aR,6aS)-5-(5-chloro-2-methylphenyl)-1-(2,4-dichlorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
SMILESCc1ccc(Cl)cc1N1C(=O)[C@H]2[C@@H](C1=O)C1(O[C@H]2c2ccc(Cl)cc2Cl)C(=O)c2ccccc2C1=O
InChIInChI=1S/C27H16Cl3NO5/c1-12-6-7-14(29)11-19(12)31-25(34)20-21(26(31)35)27(23(32)15-4-2-3-5-16(15)24(27)33)36-22(20)17-9-8-13(28)10-18(17)30/h2-11,20-22H,1H3/t20-,21-,22-/m0/s1
InChIKeyWTVXAUUZHDFMAO-FKBYEOEOSA-N
XLogP5.65
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.79
LogP ≤ 55.65
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'}

Analyze (1R,3aR,6aS)-5-(5-chloro-2-methylphenyl)-1-(2,4-dichlorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,3aR,6aS)-5-(5-chloro-2-methylphenyl)-1-(2,4-dichlorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?
The IUPAC name of (1R,3aR,6aS)-5-(5-chloro-2-methylphenyl)-1-(2,4-dichlorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone (CID 98109177) is (1R,3aR,6aS)-5-(5-chloro-2-methylphenyl)-1-(2,4-dichlorophenyl)spiro[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)-5-(5-chloro-2-methylphenyl)-1-(2,4-dichlorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?
The canonical SMILES for (1R,3aR,6aS)-5-(5-chloro-2-methylphenyl)-1-(2,4-dichlorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone is Cc1ccc(Cl)cc1N1C(=O)[C@H]2[C@@H](C1=O)C1(O[C@H]2c2ccc(Cl)cc2Cl)C(=O)c2ccccc2C1=O.
What is the InChIKey of (1R,3aR,6aS)-5-(5-chloro-2-methylphenyl)-1-(2,4-dichlorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?
The InChIKey is WTVXAUUZHDFMAO-FKBYEOEOSA-N. The full InChI is InChI=1S/C27H16Cl3NO5/c1-12-6-7-14(29)11-19(12)31-25(34)20-21(26(31)35)27(23(32)15-4-2-3-5-16(15)24(27)33)36-22(20)17-9-8-13(28)10-18(17)30/h2-11,20-22H,1H3/t20-,21-,22-/m0/s1.
What are the key properties of (1R,3aR,6aS)-5-(5-chloro-2-methylphenyl)-1-(2,4-dichlorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?
(1R,3aR,6aS)-5-(5-chloro-2-methylphenyl)-1-(2,4-dichlorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone has a molecular weight of 540.79 g/mol, XLogP of 5.65, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,6aS)-5-(5-chloro-2-methylphenyl)-1-(2,4-dichlorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone is sourced from PubChem (CID 98109177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).