(1S,2S,3aS)-2-(4-chlorophenyl)-1-[4-(2-methylpropyl)benzoyl]spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione

C37H30ClNO3 — CID 100863564

About (1S,2S,3aS)-2-(4-chlorophenyl)-1-[4-(2-methylpropyl)benzoyl]spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione

(1S,2S,3aS)-2-(4-chlorophenyl)-1-[4-(2-methylpropyl)benzoyl]spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (PubChem CID 100863564) has the molecular formula C37H30ClNO3 and a molecular weight of 572.10 g/mol. Its IUPAC name is (1S,2S,3aS)-2-(4-chlorophenyl)-1-[4-(2-methylpropyl)benzoyl]spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione.

Molecular Properties

• Compound Name: (1S,2S,3aS)-2-(4-chlorophenyl)-1-[4-(2-methylpropyl)benzoyl]spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
• PubChem CID: 100863564
• Molecular Formula: C37H30ClNO3
• Molecular Weight: 572.10 g/mol
• Exact Mass: 571.19
• IUPAC Name: (1S,2S,3aS)-2-(4-chlorophenyl)-1-[4-(2-methylpropyl)benzoyl]spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
• SMILES: CC(C)Cc1ccc(C(=O)[C@@H]2[C@@H](c3ccc(Cl)cc3)C3(C(=O)c4ccccc4C3=O)[C@@H]3C=Cc4ccccc4N23)cc1
• InChI: InChI=1S/C37H30ClNO3/c1-22(2)21-23-11-13-26(14-12-23)34(40)33-32(25-15-18-27(38)19-16-25)37(35(41)28-8-4-5-9-29(28)36(37)42)31-20-17-24-7-3-6-10-30(24)39(31)33/h3-20,22,31-33H,21H2,1-2H3/t31-,32+,33-/m0/s1
• InChIKey: IIDMHVYEWKXTID-DSPMFFIESA-N
• XLogP: 7.85
• TPSA: 54.45 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.10
LogP ≤ 5	7.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3aS)-2-(4-chlorophenyl)-1-[4-(2-methylpropyl)benzoyl]spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The IUPAC name of (1S,2S,3aS)-2-(4-chlorophenyl)-1-[4-(2-methylpropyl)benzoyl]spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (CID 100863564) is (1S,2S,3aS)-2-(4-chlorophenyl)-1-[4-(2-methylpropyl)benzoyl]spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione.

What is the SMILES notation for (1S,2S,3aS)-2-(4-chlorophenyl)-1-[4-(2-methylpropyl)benzoyl]spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The canonical SMILES for (1S,2S,3aS)-2-(4-chlorophenyl)-1-[4-(2-methylpropyl)benzoyl]spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is CC(C)Cc1ccc(C(=O)[C@@H]2[C@@H](c3ccc(Cl)cc3)C3(C(=O)c4ccccc4C3=O)[C@@H]3C=Cc4ccccc4N23)cc1.

What is the InChIKey of (1S,2S,3aS)-2-(4-chlorophenyl)-1-[4-(2-methylpropyl)benzoyl]spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The InChIKey is IIDMHVYEWKXTID-DSPMFFIESA-N. The full InChI is InChI=1S/C37H30ClNO3/c1-22(2)21-23-11-13-26(14-12-23)34(40)33-32(25-15-18-27(38)19-16-25)37(35(41)28-8-4-5-9-29(28)36(37)42)31-20-17-24-7-3-6-10-30(24)39(31)33/h3-20,22,31-33H,21H2,1-2H3/t31-,32+,33-/m0/s1.

What are the key properties of (1S,2S,3aS)-2-(4-chlorophenyl)-1-[4-(2-methylpropyl)benzoyl]spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

(1S,2S,3aS)-2-(4-chlorophenyl)-1-[4-(2-methylpropyl)benzoyl]spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione has a molecular weight of 572.10 g/mol, XLogP of 7.85, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,3aS)-2-(4-chlorophenyl)-1-[4-(2-methylpropyl)benzoyl]spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is sourced from PubChem (CID 100863564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).