(1R,2R,3aS)-7-chloro-2-phenyl-1-(thiophene-2-carbonyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione

C31H20ClNO3S — CID 98177001

About (1R,2R,3aS)-7-chloro-2-phenyl-1-(thiophene-2-carbonyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione

(1R,2R,3aS)-7-chloro-2-phenyl-1-(thiophene-2-carbonyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (PubChem CID 98177001) has the molecular formula C31H20ClNO3S and a molecular weight of 522.03 g/mol. Its IUPAC name is (1R,2R,3aS)-7-chloro-2-phenyl-1-(thiophene-2-carbonyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione.

Molecular Properties

• Compound Name: (1R,2R,3aS)-7-chloro-2-phenyl-1-(thiophene-2-carbonyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
• PubChem CID: 98177001
• Molecular Formula: C31H20ClNO3S
• Molecular Weight: 522.03 g/mol
• Exact Mass: 521.09
• IUPAC Name: (1R,2R,3aS)-7-chloro-2-phenyl-1-(thiophene-2-carbonyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
• SMILES: O=C(c1cccs1)[C@H]1[C@H](c2ccccc2)C2(C(=O)c3ccccc3C2=O)[C@@H]2C=Cc3cc(Cl)ccc3N21
• InChI: InChI=1S/C31H20ClNO3S/c32-20-13-14-23-19(17-20)12-15-25-31(29(35)21-9-4-5-10-22(21)30(31)36)26(18-7-2-1-3-8-18)27(33(23)25)28(34)24-11-6-16-37-24/h1-17,25-27H/t25-,26-,27+/m0/s1
• InChIKey: MTHFDFQUYPGEIC-GMQQYTKMSA-N
• XLogP: 6.72
• TPSA: 54.45 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.03
LogP ≤ 5	6.72
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 (1R,2R,3aS)-7-chloro-2-phenyl-1-(thiophene-2-carbonyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The IUPAC name of (1R,2R,3aS)-7-chloro-2-phenyl-1-(thiophene-2-carbonyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (CID 98177001) is (1R,2R,3aS)-7-chloro-2-phenyl-1-(thiophene-2-carbonyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione.

What is the SMILES notation for (1R,2R,3aS)-7-chloro-2-phenyl-1-(thiophene-2-carbonyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The canonical SMILES for (1R,2R,3aS)-7-chloro-2-phenyl-1-(thiophene-2-carbonyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is O=C(c1cccs1)[C@H]1[C@H](c2ccccc2)C2(C(=O)c3ccccc3C2=O)[C@@H]2C=Cc3cc(Cl)ccc3N21.

What is the InChIKey of (1R,2R,3aS)-7-chloro-2-phenyl-1-(thiophene-2-carbonyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

The InChIKey is MTHFDFQUYPGEIC-GMQQYTKMSA-N. The full InChI is InChI=1S/C31H20ClNO3S/c32-20-13-14-23-19(17-20)12-15-25-31(29(35)21-9-4-5-10-22(21)30(31)36)26(18-7-2-1-3-8-18)27(33(23)25)28(34)24-11-6-16-37-24/h1-17,25-27H/t25-,26-,27+/m0/s1.

What are the key properties of (1R,2R,3aS)-7-chloro-2-phenyl-1-(thiophene-2-carbonyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?

(1R,2R,3aS)-7-chloro-2-phenyl-1-(thiophene-2-carbonyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione has a molecular weight of 522.03 g/mol, XLogP of 6.72, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,3aS)-7-chloro-2-phenyl-1-(thiophene-2-carbonyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is sourced from PubChem (CID 98177001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).