(1S,2R,3aR)-1-(4-chlorobenzoyl)-2-(2-ethoxyphenyl)-7-methylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione

C36H28ClNO4 — CID 98325426

About (1S,2R,3aR)-1-(4-chlorobenzoyl)-2-(2-ethoxyphenyl)-7-methylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione

(1S,2R,3aR)-1-(4-chlorobenzoyl)-2-(2-ethoxyphenyl)-7-methylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (PubChem CID 98325426) has the molecular formula C36H28ClNO4 and a molecular weight of 574.08 g/mol. Its IUPAC name is (1S,2R,3aR)-1-(4-chlorobenzoyl)-2-(2-ethoxyphenyl)-7-methylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione.

Molecular Properties

• Compound Name: (1S,2R,3aR)-1-(4-chlorobenzoyl)-2-(2-ethoxyphenyl)-7-methylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
• PubChem CID: 98325426
• Molecular Formula: C36H28ClNO4
• Molecular Weight: 574.08 g/mol
• Exact Mass: 573.17
• IUPAC Name: (1S,2R,3aR)-1-(4-chlorobenzoyl)-2-(2-ethoxyphenyl)-7-methylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
• SMILES: CCOc1ccccc1[C@H]1[C@@H](C(=O)c2ccc(Cl)cc2)N2c3ccc(C)cc3C=C[C@@H]2C12C(=O)c1ccccc1C2=O
• InChI: InChI=1S/C36H28ClNO4/c1-3-42-29-11-7-6-10-27(29)31-32(33(39)22-13-16-24(37)17-14-22)38-28-18-12-21(2)20-23(28)15-19-30(38)36(31)34(40)25-8-4-5-9-26(25)35(36)41/h4-20,30-32H,3H2,1-2H3/t30-,31+,32+/m1/s1
• InChIKey: NYEVIRDTHGCRLA-RTOKGZNSSA-N
• XLogP: 7.36
• TPSA: 63.68 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.08
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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,3aR)-1-(4-chlorobenzoyl)-2-(2-ethoxyphenyl)-7-methylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The IUPAC name of (1S,2R,3aR)-1-(4-chlorobenzoyl)-2-(2-ethoxyphenyl)-7-methylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (CID 98325426) is (1S,2R,3aR)-1-(4-chlorobenzoyl)-2-(2-ethoxyphenyl)-7-methylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione.

What is the SMILES notation for (1S,2R,3aR)-1-(4-chlorobenzoyl)-2-(2-ethoxyphenyl)-7-methylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The canonical SMILES for (1S,2R,3aR)-1-(4-chlorobenzoyl)-2-(2-ethoxyphenyl)-7-methylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is CCOc1ccccc1[C@H]1[C@@H](C(=O)c2ccc(Cl)cc2)N2c3ccc(C)cc3C=C[C@@H]2C12C(=O)c1ccccc1C2=O.

What is the InChIKey of (1S,2R,3aR)-1-(4-chlorobenzoyl)-2-(2-ethoxyphenyl)-7-methylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The InChIKey is NYEVIRDTHGCRLA-RTOKGZNSSA-N. The full InChI is InChI=1S/C36H28ClNO4/c1-3-42-29-11-7-6-10-27(29)31-32(33(39)22-13-16-24(37)17-14-22)38-28-18-12-21(2)20-23(28)15-19-30(38)36(31)34(40)25-8-4-5-9-26(25)35(36)41/h4-20,30-32H,3H2,1-2H3/t30-,31+,32+/m1/s1.

What are the key properties of (1S,2R,3aR)-1-(4-chlorobenzoyl)-2-(2-ethoxyphenyl)-7-methylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

(1S,2R,3aR)-1-(4-chlorobenzoyl)-2-(2-ethoxyphenyl)-7-methylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione has a molecular weight of 574.08 g/mol, XLogP of 7.36, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,3aR)-1-(4-chlorobenzoyl)-2-(2-ethoxyphenyl)-7-methylspiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is sourced from PubChem (CID 98325426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).