(1S,2S,3aS)-7-chloro-2-(3,4-dimethoxyphenyl)-1-(2,2-dimethylpropanoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione

C33H30ClNO5 — CID 100871408

About (1S,2S,3aS)-7-chloro-2-(3,4-dimethoxyphenyl)-1-(2,2-dimethylpropanoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione

(1S,2S,3aS)-7-chloro-2-(3,4-dimethoxyphenyl)-1-(2,2-dimethylpropanoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (PubChem CID 100871408) has the molecular formula C33H30ClNO5 and a molecular weight of 556.06 g/mol. Its IUPAC name is (1S,2S,3aS)-7-chloro-2-(3,4-dimethoxyphenyl)-1-(2,2-dimethylpropanoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione.

Molecular Properties

• Compound Name: (1S,2S,3aS)-7-chloro-2-(3,4-dimethoxyphenyl)-1-(2,2-dimethylpropanoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
• PubChem CID: 100871408
• Molecular Formula: C33H30ClNO5
• Molecular Weight: 556.06 g/mol
• Exact Mass: 555.18
• IUPAC Name: (1S,2S,3aS)-7-chloro-2-(3,4-dimethoxyphenyl)-1-(2,2-dimethylpropanoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
• SMILES: COc1ccc([C@@H]2[C@@H](C(=O)C(C)(C)C)N3c4ccc(Cl)cc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)cc1OC
• InChI: InChI=1S/C33H30ClNO5/c1-32(2,3)31(38)28-27(19-10-14-24(39-4)25(17-19)40-5)33(29(36)21-8-6-7-9-22(21)30(33)37)26-15-11-18-16-20(34)12-13-23(18)35(26)28/h6-17,26-28H,1-5H3/t26-,27+,28-/m0/s1
• InChIKey: YTNBWOUSBKXNFJ-IARZGTGTSA-N
• XLogP: 6.41
• TPSA: 72.91 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.06
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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)-7-chloro-2-(3,4-dimethoxyphenyl)-1-(2,2-dimethylpropanoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The IUPAC name of (1S,2S,3aS)-7-chloro-2-(3,4-dimethoxyphenyl)-1-(2,2-dimethylpropanoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (CID 100871408) is (1S,2S,3aS)-7-chloro-2-(3,4-dimethoxyphenyl)-1-(2,2-dimethylpropanoyl)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)-7-chloro-2-(3,4-dimethoxyphenyl)-1-(2,2-dimethylpropanoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The canonical SMILES for (1S,2S,3aS)-7-chloro-2-(3,4-dimethoxyphenyl)-1-(2,2-dimethylpropanoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is COc1ccc([C@@H]2[C@@H](C(=O)C(C)(C)C)N3c4ccc(Cl)cc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)cc1OC.

What is the InChIKey of (1S,2S,3aS)-7-chloro-2-(3,4-dimethoxyphenyl)-1-(2,2-dimethylpropanoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The InChIKey is YTNBWOUSBKXNFJ-IARZGTGTSA-N. The full InChI is InChI=1S/C33H30ClNO5/c1-32(2,3)31(38)28-27(19-10-14-24(39-4)25(17-19)40-5)33(29(36)21-8-6-7-9-22(21)30(33)37)26-15-11-18-16-20(34)12-13-23(18)35(26)28/h6-17,26-28H,1-5H3/t26-,27+,28-/m0/s1.

What are the key properties of (1S,2S,3aS)-7-chloro-2-(3,4-dimethoxyphenyl)-1-(2,2-dimethylpropanoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

(1S,2S,3aS)-7-chloro-2-(3,4-dimethoxyphenyl)-1-(2,2-dimethylpropanoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione has a molecular weight of 556.06 g/mol, XLogP of 6.41, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,3aS)-7-chloro-2-(3,4-dimethoxyphenyl)-1-(2,2-dimethylpropanoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is sourced from PubChem (CID 100871408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).