(1R,2R)-1-(4-chlorobenzoyl)-2-(2,3-dimethoxyphenyl)-7-fluorospiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione

C35H25ClFNO5 — CID 127255342

About (1R,2R)-1-(4-chlorobenzoyl)-2-(2,3-dimethoxyphenyl)-7-fluorospiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione

(1R,2R)-1-(4-chlorobenzoyl)-2-(2,3-dimethoxyphenyl)-7-fluorospiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (PubChem CID 127255342) has the molecular formula C35H25ClFNO5 and a molecular weight of 594.04 g/mol. Its IUPAC name is (1R,2R)-1-(4-chlorobenzoyl)-2-(2,3-dimethoxyphenyl)-7-fluorospiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione.

Molecular Properties

• Compound Name: (1R,2R)-1-(4-chlorobenzoyl)-2-(2,3-dimethoxyphenyl)-7-fluorospiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
• PubChem CID: 127255342
• Molecular Formula: C35H25ClFNO5
• Molecular Weight: 594.04 g/mol
• Exact Mass: 593.14
• IUPAC Name: (1R,2R)-1-(4-chlorobenzoyl)-2-(2,3-dimethoxyphenyl)-7-fluorospiro[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(Cl)cc3)N3c4ccc(F)cc4C=CC3C23C(=O)c2ccccc2C3=O)c1OC
• InChI: InChI=1S/C35H25ClFNO5/c1-42-27-9-5-8-25(32(27)43-2)29-30(31(39)19-10-13-21(36)14-11-19)38-26-16-15-22(37)18-20(26)12-17-28(38)35(29)33(40)23-6-3-4-7-24(23)34(35)41/h3-18,28-30H,1-2H3/t28?,29-,30+/m0/s1
• InChIKey: IQFSCGIHGAVKRT-YHCMTOLSSA-N
• XLogP: 6.81
• TPSA: 72.91 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.04
LogP ≤ 5	6.81
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,2R)-1-(4-chlorobenzoyl)-2-(2,3-dimethoxyphenyl)-7-fluorospiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The IUPAC name of (1R,2R)-1-(4-chlorobenzoyl)-2-(2,3-dimethoxyphenyl)-7-fluorospiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (CID 127255342) is (1R,2R)-1-(4-chlorobenzoyl)-2-(2,3-dimethoxyphenyl)-7-fluorospiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione.

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

The canonical SMILES for (1R,2R)-1-(4-chlorobenzoyl)-2-(2,3-dimethoxyphenyl)-7-fluorospiro[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(Cl)cc3)N3c4ccc(F)cc4C=CC3C23C(=O)c2ccccc2C3=O)c1OC.

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

The InChIKey is IQFSCGIHGAVKRT-YHCMTOLSSA-N. The full InChI is InChI=1S/C35H25ClFNO5/c1-42-27-9-5-8-25(32(27)43-2)29-30(31(39)19-10-13-21(36)14-11-19)38-26-16-15-22(37)18-20(26)12-17-28(38)35(29)33(40)23-6-3-4-7-24(23)34(35)41/h3-18,28-30H,1-2H3/t28?,29-,30+/m0/s1.

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

(1R,2R)-1-(4-chlorobenzoyl)-2-(2,3-dimethoxyphenyl)-7-fluorospiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione has a molecular weight of 594.04 g/mol, XLogP of 6.81, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R)-1-(4-chlorobenzoyl)-2-(2,3-dimethoxyphenyl)-7-fluorospiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is sourced from PubChem (CID 127255342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).