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

C38H33FN2O3 — CID 6996778

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

(1'S,2'S,3S,3'aR)-1'-(2-fluorobenzoyl)-2'-(4-pentylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (PubChem CID 6996778) has the molecular formula C38H33FN2O3 and a molecular weight of 584.69 g/mol. Its IUPAC name is (1'S,2'S,3S,3'aR)-1'-(2-fluorobenzoyl)-2'-(4-pentylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one.

Molecular Properties

• Compound Name: (1'S,2'S,3S,3'aR)-1'-(2-fluorobenzoyl)-2'-(4-pentylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• PubChem CID: 6996778
• Molecular Formula: C38H33FN2O3
• Molecular Weight: 584.69 g/mol
• Exact Mass: 584.25
• IUPAC Name: (1'S,2'S,3S,3'aR)-1'-(2-fluorobenzoyl)-2'-(4-pentylbenzoyl)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)c3ccccc3F)N3c4ccccc4C=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1
• InChI: InChI=1S/C38H33FN2O3/c1-2-3-4-11-24-18-20-26(21-19-24)35(42)33-34(36(43)27-13-6-8-15-29(27)39)41-31-17-10-5-12-25(31)22-23-32(41)38(33)28-14-7-9-16-30(28)40-37(38)44/h5-10,12-23,32-34H,2-4,11H2,1H3,(H,40,44)/t32-,33+,34+,38+/m1/s1
• InChIKey: IRKBDBGPVWPMLQ-YUAZUINTSA-N
• XLogP: 7.41
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.69
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (1'S,2'S,3S,3'aR)-1'-(2-fluorobenzoyl)-2'-(4-pentylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (CID 6996778) is (1'S,2'S,3S,3'aR)-1'-(2-fluorobenzoyl)-2'-(4-pentylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one.

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

The canonical SMILES for (1'S,2'S,3S,3'aR)-1'-(2-fluorobenzoyl)-2'-(4-pentylbenzoyl)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)c3ccccc3F)N3c4ccccc4C=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1.

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

The InChIKey is IRKBDBGPVWPMLQ-YUAZUINTSA-N. The full InChI is InChI=1S/C38H33FN2O3/c1-2-3-4-11-24-18-20-26(21-19-24)35(42)33-34(36(43)27-13-6-8-15-29(27)39)41-31-17-10-5-12-25(31)22-23-32(41)38(33)28-14-7-9-16-30(28)40-37(38)44/h5-10,12-23,32-34H,2-4,11H2,1H3,(H,40,44)/t32-,33+,34+,38+/m1/s1.

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

(1'S,2'S,3S,3'aR)-1'-(2-fluorobenzoyl)-2'-(4-pentylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one has a molecular weight of 584.69 g/mol, XLogP of 7.41, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1'S,2'S,3S,3'aR)-1'-(2-fluorobenzoyl)-2'-(4-pentylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is sourced from PubChem (CID 6996778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).