(1'S,2'S,3S,3'aS)-1'-benzoyl-7'-methyl-2'-(pyridine-3-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one

C33H25N3O3 — CID 125318745

About (1'S,2'S,3S,3'aS)-1'-benzoyl-7'-methyl-2'-(pyridine-3-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one

(1'S,2'S,3S,3'aS)-1'-benzoyl-7'-methyl-2'-(pyridine-3-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (PubChem CID 125318745) has the molecular formula C33H25N3O3 and a molecular weight of 511.58 g/mol. Its IUPAC name is (1'S,2'S,3S,3'aS)-1'-benzoyl-7'-methyl-2'-(pyridine-3-carbonyl)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'aS)-1'-benzoyl-7'-methyl-2'-(pyridine-3-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• PubChem CID: 125318745
• Molecular Formula: C33H25N3O3
• Molecular Weight: 511.58 g/mol
• Exact Mass: 511.19
• IUPAC Name: (1'S,2'S,3S,3'aS)-1'-benzoyl-7'-methyl-2'-(pyridine-3-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• SMILES: Cc1ccc2c(c1)C=C[C@@H]1N2[C@H](C(=O)c2ccccc2)[C@@H](C(=O)c2cccnc2)[C@@]12C(=O)Nc1ccccc12
• InChI: InChI=1S/C33H25N3O3/c1-20-13-15-26-22(18-20)14-16-27-33(24-11-5-6-12-25(24)35-32(33)39)28(30(37)23-10-7-17-34-19-23)29(36(26)27)31(38)21-8-3-2-4-9-21/h2-19,27-29H,1H3,(H,35,39)/t27-,28-,29-,33-/m0/s1
• InChIKey: KDRLESFQGPPYBW-UODPJZIASA-N
• XLogP: 5.25
• TPSA: 79.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.58
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1'S,2'S,3S,3'aS)-1'-benzoyl-7'-methyl-2'-(pyridine-3-carbonyl)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'aS)-1'-benzoyl-7'-methyl-2'-(pyridine-3-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (CID 125318745) is (1'S,2'S,3S,3'aS)-1'-benzoyl-7'-methyl-2'-(pyridine-3-carbonyl)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'aS)-1'-benzoyl-7'-methyl-2'-(pyridine-3-carbonyl)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'aS)-1'-benzoyl-7'-methyl-2'-(pyridine-3-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is Cc1ccc2c(c1)C=C[C@@H]1N2[C@H](C(=O)c2ccccc2)[C@@H](C(=O)c2cccnc2)[C@@]12C(=O)Nc1ccccc12.

What is the InChIKey of (1'S,2'S,3S,3'aS)-1'-benzoyl-7'-methyl-2'-(pyridine-3-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

The InChIKey is KDRLESFQGPPYBW-UODPJZIASA-N. The full InChI is InChI=1S/C33H25N3O3/c1-20-13-15-26-22(18-20)14-16-27-33(24-11-5-6-12-25(24)35-32(33)39)28(30(37)23-10-7-17-34-19-23)29(36(26)27)31(38)21-8-3-2-4-9-21/h2-19,27-29H,1H3,(H,35,39)/t27-,28-,29-,33-/m0/s1.

What are the key properties of (1'S,2'S,3S,3'aS)-1'-benzoyl-7'-methyl-2'-(pyridine-3-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

(1'S,2'S,3S,3'aS)-1'-benzoyl-7'-methyl-2'-(pyridine-3-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one has a molecular weight of 511.58 g/mol, XLogP of 5.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1'S,2'S,3S,3'aS)-1'-benzoyl-7'-methyl-2'-(pyridine-3-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is sourced from PubChem (CID 125318745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).