(1'R,2'R,3S,3'aR)-2'-(4-pentylbenzoyl)-1'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one

C36H32N2O3S — CID 6565357

About (1'R,2'R,3S,3'aR)-2'-(4-pentylbenzoyl)-1'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one

(1'R,2'R,3S,3'aR)-2'-(4-pentylbenzoyl)-1'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (PubChem CID 6565357) has the molecular formula C36H32N2O3S and a molecular weight of 572.73 g/mol. Its IUPAC name is (1'R,2'R,3S,3'aR)-2'-(4-pentylbenzoyl)-1'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one.

Molecular Properties

• Compound Name: (1'R,2'R,3S,3'aR)-2'-(4-pentylbenzoyl)-1'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• PubChem CID: 6565357
• Molecular Formula: C36H32N2O3S
• Molecular Weight: 572.73 g/mol
• Exact Mass: 572.21
• IUPAC Name: (1'R,2'R,3S,3'aR)-2'-(4-pentylbenzoyl)-1'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• SMILES: CCCCCc1ccc(C(=O)[C@H]2[C@H](C(=O)c3cccs3)N3c4ccccc4C=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1
• InChI: InChI=1S/C36H32N2O3S/c1-2-3-4-10-23-16-18-25(19-17-23)33(39)31-32(34(40)29-15-9-22-42-29)38-28-14-8-5-11-24(28)20-21-30(38)36(31)26-12-6-7-13-27(26)37-35(36)41/h5-9,11-22,30-32H,2-4,10H2,1H3,(H,37,41)/t30-,31-,32-,36+/m1/s1
• InChIKey: JBAPVEUVVINPCP-XJBBNLILSA-N
• XLogP: 7.34
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.73
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1'R,2'R,3S,3'aR)-2'-(4-pentylbenzoyl)-1'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

The IUPAC name of (1'R,2'R,3S,3'aR)-2'-(4-pentylbenzoyl)-1'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (CID 6565357) is (1'R,2'R,3S,3'aR)-2'-(4-pentylbenzoyl)-1'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one.

What is the SMILES notation for (1'R,2'R,3S,3'aR)-2'-(4-pentylbenzoyl)-1'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

The canonical SMILES for (1'R,2'R,3S,3'aR)-2'-(4-pentylbenzoyl)-1'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is CCCCCc1ccc(C(=O)[C@H]2[C@H](C(=O)c3cccs3)N3c4ccccc4C=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1.

What is the InChIKey of (1'R,2'R,3S,3'aR)-2'-(4-pentylbenzoyl)-1'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

The InChIKey is JBAPVEUVVINPCP-XJBBNLILSA-N. The full InChI is InChI=1S/C36H32N2O3S/c1-2-3-4-10-23-16-18-25(19-17-23)33(39)31-32(34(40)29-15-9-22-42-29)38-28-14-8-5-11-24(28)20-21-30(38)36(31)26-12-6-7-13-27(26)37-35(36)41/h5-9,11-22,30-32H,2-4,10H2,1H3,(H,37,41)/t30-,31-,32-,36+/m1/s1.

What are the key properties of (1'R,2'R,3S,3'aR)-2'-(4-pentylbenzoyl)-1'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

(1'R,2'R,3S,3'aR)-2'-(4-pentylbenzoyl)-1'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one has a molecular weight of 572.73 g/mol, XLogP of 7.34, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1'R,2'R,3S,3'aR)-2'-(4-pentylbenzoyl)-1'-(thiophene-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is sourced from PubChem (CID 6565357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).