(1S,2S,3aR)-7-bromo-1-(2,2-dimethylpropanoyl)-2-phenylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione

C31H26BrNO3 — CID 2004781

About (1S,2S,3aR)-7-bromo-1-(2,2-dimethylpropanoyl)-2-phenylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione

(1S,2S,3aR)-7-bromo-1-(2,2-dimethylpropanoyl)-2-phenylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (PubChem CID 2004781) has the molecular formula C31H26BrNO3 and a molecular weight of 540.46 g/mol. Its IUPAC name is (1S,2S,3aR)-7-bromo-1-(2,2-dimethylpropanoyl)-2-phenylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione.

Molecular Properties

• Compound Name: (1S,2S,3aR)-7-bromo-1-(2,2-dimethylpropanoyl)-2-phenylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
• PubChem CID: 2004781
• Molecular Formula: C31H26BrNO3
• Molecular Weight: 540.46 g/mol
• Exact Mass: 539.11
• IUPAC Name: (1S,2S,3aR)-7-bromo-1-(2,2-dimethylpropanoyl)-2-phenylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
• SMILES: CC(C)(C)C(=O)[C@@H]1[C@@H](c2ccccc2)C2(C(=O)c3ccccc3C2=O)[C@H]2C=Cc3cc(Br)ccc3N12
• InChI: InChI=1S/C31H26BrNO3/c1-30(2,3)29(36)26-25(18-9-5-4-6-10-18)31(27(34)21-11-7-8-12-22(21)28(31)35)24-16-13-19-17-20(32)14-15-23(19)33(24)26/h4-17,24-26H,1-3H3/t24-,25-,26+/m1/s1
• InChIKey: AAUDKHAXAJGKJQ-CYXNTTPDSA-N
• XLogP: 6.50
• TPSA: 54.45 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.46
LogP ≤ 5	6.50
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,3aR)-7-bromo-1-(2,2-dimethylpropanoyl)-2-phenylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The IUPAC name of (1S,2S,3aR)-7-bromo-1-(2,2-dimethylpropanoyl)-2-phenylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (CID 2004781) is (1S,2S,3aR)-7-bromo-1-(2,2-dimethylpropanoyl)-2-phenylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione.

What is the SMILES notation for (1S,2S,3aR)-7-bromo-1-(2,2-dimethylpropanoyl)-2-phenylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The canonical SMILES for (1S,2S,3aR)-7-bromo-1-(2,2-dimethylpropanoyl)-2-phenylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is CC(C)(C)C(=O)[C@@H]1[C@@H](c2ccccc2)C2(C(=O)c3ccccc3C2=O)[C@H]2C=Cc3cc(Br)ccc3N12.

What is the InChIKey of (1S,2S,3aR)-7-bromo-1-(2,2-dimethylpropanoyl)-2-phenylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The InChIKey is AAUDKHAXAJGKJQ-CYXNTTPDSA-N. The full InChI is InChI=1S/C31H26BrNO3/c1-30(2,3)29(36)26-25(18-9-5-4-6-10-18)31(27(34)21-11-7-8-12-22(21)28(31)35)24-16-13-19-17-20(32)14-15-23(19)33(24)26/h4-17,24-26H,1-3H3/t24-,25-,26+/m1/s1.

What are the key properties of (1S,2S,3aR)-7-bromo-1-(2,2-dimethylpropanoyl)-2-phenylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

(1S,2S,3aR)-7-bromo-1-(2,2-dimethylpropanoyl)-2-phenylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione has a molecular weight of 540.46 g/mol, XLogP of 6.50, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,3aR)-7-bromo-1-(2,2-dimethylpropanoyl)-2-phenylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is sourced from PubChem (CID 2004781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).