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

C31H26ClNO6 — CID 100905254

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

(1S,2S,3aS)-1-acetyl-7-chloro-2-(2,3,4-trimethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (PubChem CID 100905254) has the molecular formula C31H26ClNO6 and a molecular weight of 544.00 g/mol. Its IUPAC name is (1S,2S,3aS)-1-acetyl-7-chloro-2-(2,3,4-trimethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione.

Molecular Properties

• Compound Name: (1S,2S,3aS)-1-acetyl-7-chloro-2-(2,3,4-trimethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
• PubChem CID: 100905254
• Molecular Formula: C31H26ClNO6
• Molecular Weight: 544.00 g/mol
• Exact Mass: 543.14
• IUPAC Name: (1S,2S,3aS)-1-acetyl-7-chloro-2-(2,3,4-trimethoxyphenyl)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)N3c4ccc(Cl)cc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)c(OC)c1OC
• InChI: InChI=1S/C31H26ClNO6/c1-16(34)26-25(21-11-13-23(37-2)28(39-4)27(21)38-3)31(29(35)19-7-5-6-8-20(19)30(31)36)24-14-9-17-15-18(32)10-12-22(17)33(24)26/h5-15,24-26H,1-4H3/t24-,25+,26+/m0/s1
• InChIKey: UJCVQXBJIIHGRO-JIMJEQGWSA-N
• XLogP: 5.39
• TPSA: 82.14 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.00
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of (1S,2S,3aS)-1-acetyl-7-chloro-2-(2,3,4-trimethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (CID 100905254) is (1S,2S,3aS)-1-acetyl-7-chloro-2-(2,3,4-trimethoxyphenyl)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)-1-acetyl-7-chloro-2-(2,3,4-trimethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The canonical SMILES for (1S,2S,3aS)-1-acetyl-7-chloro-2-(2,3,4-trimethoxyphenyl)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)N3c4ccc(Cl)cc4C=C[C@H]3C23C(=O)c2ccccc2C3=O)c(OC)c1OC.

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

The InChIKey is UJCVQXBJIIHGRO-JIMJEQGWSA-N. The full InChI is InChI=1S/C31H26ClNO6/c1-16(34)26-25(21-11-13-23(37-2)28(39-4)27(21)38-3)31(29(35)19-7-5-6-8-20(19)30(31)36)24-14-9-17-15-18(32)10-12-22(17)33(24)26/h5-15,24-26H,1-4H3/t24-,25+,26+/m0/s1.

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

(1S,2S,3aS)-1-acetyl-7-chloro-2-(2,3,4-trimethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione has a molecular weight of 544.00 g/mol, XLogP of 5.39, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,3aS)-1-acetyl-7-chloro-2-(2,3,4-trimethoxyphenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is sourced from PubChem (CID 100905254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).