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

C30H25NO5 — CID 163033756

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

(1S,2R,3aS)-1-acetyl-2-(2,4-dimethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (PubChem CID 163033756) has the molecular formula C30H25NO5 and a molecular weight of 479.53 g/mol. Its IUPAC name is (1S,2R,3aS)-1-acetyl-2-(2,4-dimethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione.

Molecular Properties

• Compound Name: (1S,2R,3aS)-1-acetyl-2-(2,4-dimethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
• PubChem CID: 163033756
• Molecular Formula: C30H25NO5
• Molecular Weight: 479.53 g/mol
• Exact Mass: 479.17
• IUPAC Name: (1S,2R,3aS)-1-acetyl-2-(2,4-dimethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
• SMILES: COc1ccc([C@H]2[C@@H](C(C)=O)N3c4ccccc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)c(OC)c1
• InChI: InChI=1S/C30H25NO5/c1-17(32)27-26(22-14-13-19(35-2)16-24(22)36-3)30(28(33)20-9-5-6-10-21(20)29(30)34)25-15-12-18-8-4-7-11-23(18)31(25)27/h4-16,25-27H,1-3H3/t25-,26-,27+/m0/s1
• InChIKey: SJCPTYCZFADVBB-GMQQYTKMSA-N
• XLogP: 4.73
• TPSA: 72.91 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.53
LogP ≤ 5	4.73
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,2R,3aS)-1-acetyl-2-(2,4-dimethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The IUPAC name of (1S,2R,3aS)-1-acetyl-2-(2,4-dimethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (CID 163033756) is (1S,2R,3aS)-1-acetyl-2-(2,4-dimethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione.

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

The canonical SMILES for (1S,2R,3aS)-1-acetyl-2-(2,4-dimethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is COc1ccc([C@H]2[C@@H](C(C)=O)N3c4ccccc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)c(OC)c1.

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

The InChIKey is SJCPTYCZFADVBB-GMQQYTKMSA-N. The full InChI is InChI=1S/C30H25NO5/c1-17(32)27-26(22-14-13-19(35-2)16-24(22)36-3)30(28(33)20-9-5-6-10-21(20)29(30)34)25-15-12-18-8-4-7-11-23(18)31(25)27/h4-16,25-27H,1-3H3/t25-,26-,27+/m0/s1.

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

(1S,2R,3aS)-1-acetyl-2-(2,4-dimethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione has a molecular weight of 479.53 g/mol, XLogP of 4.73, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,3aS)-1-acetyl-2-(2,4-dimethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is sourced from PubChem (CID 163033756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).