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

C36H29NO5 — CID 100870739

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

(1R,2S,3aS)-2-(2,3-dimethoxyphenyl)-1-(4-methylbenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (PubChem CID 100870739) has the molecular formula C36H29NO5 and a molecular weight of 555.63 g/mol. Its IUPAC name is (1R,2S,3aS)-2-(2,3-dimethoxyphenyl)-1-(4-methylbenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione.

Molecular Properties

• Compound Name: (1R,2S,3aS)-2-(2,3-dimethoxyphenyl)-1-(4-methylbenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
• PubChem CID: 100870739
• Molecular Formula: C36H29NO5
• Molecular Weight: 555.63 g/mol
• Exact Mass: 555.20
• IUPAC Name: (1R,2S,3aS)-2-(2,3-dimethoxyphenyl)-1-(4-methylbenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
• SMILES: COc1cccc([C@@H]2[C@H](C(=O)c3ccc(C)cc3)N3c4ccccc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)c1OC
• InChI: InChI=1S/C36H29NO5/c1-21-15-17-23(18-16-21)32(38)31-30(26-12-8-14-28(41-2)33(26)42-3)36(34(39)24-10-5-6-11-25(24)35(36)40)29-20-19-22-9-4-7-13-27(22)37(29)31/h4-20,29-31H,1-3H3/t29-,30+,31+/m0/s1
• InChIKey: IVVRMERCLGCKNC-OJDZSJEKSA-N
• XLogP: 6.33
• TPSA: 72.91 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.63
LogP ≤ 5	6.33
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 (1R,2S,3aS)-2-(2,3-dimethoxyphenyl)-1-(4-methylbenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The IUPAC name of (1R,2S,3aS)-2-(2,3-dimethoxyphenyl)-1-(4-methylbenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (CID 100870739) is (1R,2S,3aS)-2-(2,3-dimethoxyphenyl)-1-(4-methylbenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione.

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

The canonical SMILES for (1R,2S,3aS)-2-(2,3-dimethoxyphenyl)-1-(4-methylbenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is COc1cccc([C@@H]2[C@H](C(=O)c3ccc(C)cc3)N3c4ccccc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)c1OC.

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

The InChIKey is IVVRMERCLGCKNC-OJDZSJEKSA-N. The full InChI is InChI=1S/C36H29NO5/c1-21-15-17-23(18-16-21)32(38)31-30(26-12-8-14-28(41-2)33(26)42-3)36(34(39)24-10-5-6-11-25(24)35(36)40)29-20-19-22-9-4-7-13-27(22)37(29)31/h4-20,29-31H,1-3H3/t29-,30+,31+/m0/s1.

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

(1R,2S,3aS)-2-(2,3-dimethoxyphenyl)-1-(4-methylbenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione has a molecular weight of 555.63 g/mol, XLogP of 6.33, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,3aS)-2-(2,3-dimethoxyphenyl)-1-(4-methylbenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is sourced from PubChem (CID 100870739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).