(1'R,2'S,3R,3'aR)-2'-(4-methoxybenzoyl)-5'-methyl-1'-(4-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one

C35H27N3O6 — CID 98456047

About (1'R,2'S,3R,3'aR)-2'-(4-methoxybenzoyl)-5'-methyl-1'-(4-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one

(1'R,2'S,3R,3'aR)-2'-(4-methoxybenzoyl)-5'-methyl-1'-(4-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (PubChem CID 98456047) has the molecular formula C35H27N3O6 and a molecular weight of 585.62 g/mol. Its IUPAC name is (1'R,2'S,3R,3'aR)-2'-(4-methoxybenzoyl)-5'-methyl-1'-(4-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one.

Molecular Properties

• Compound Name: (1'R,2'S,3R,3'aR)-2'-(4-methoxybenzoyl)-5'-methyl-1'-(4-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• PubChem CID: 98456047
• Molecular Formula: C35H27N3O6
• Molecular Weight: 585.62 g/mol
• Exact Mass: 585.19
• IUPAC Name: (1'R,2'S,3R,3'aR)-2'-(4-methoxybenzoyl)-5'-methyl-1'-(4-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• SMILES: COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc([N+](=O)[O-])cc3)N3c4ccccc4C(C)=C[C@@H]3[C@@]23C(=O)Nc2ccccc23)cc1
• InChI: InChI=1S/C35H27N3O6/c1-20-19-29-35(26-8-4-5-9-27(26)36-34(35)41)30(32(39)21-13-17-24(44-2)18-14-21)31(37(29)28-10-6-3-7-25(20)28)33(40)22-11-15-23(16-12-22)38(42)43/h3-19,29-31H,1-2H3,(H,36,41)/t29-,30+,31-,35-/m1/s1
• InChIKey: FCQOIALZWRCTEL-UIUKDCGCSA-N
• XLogP: 5.85
• TPSA: 118.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.62
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1'R,2'S,3R,3'aR)-2'-(4-methoxybenzoyl)-5'-methyl-1'-(4-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

The IUPAC name of (1'R,2'S,3R,3'aR)-2'-(4-methoxybenzoyl)-5'-methyl-1'-(4-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (CID 98456047) is (1'R,2'S,3R,3'aR)-2'-(4-methoxybenzoyl)-5'-methyl-1'-(4-nitrobenzoyl)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'S,3R,3'aR)-2'-(4-methoxybenzoyl)-5'-methyl-1'-(4-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

The canonical SMILES for (1'R,2'S,3R,3'aR)-2'-(4-methoxybenzoyl)-5'-methyl-1'-(4-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is COc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc([N+](=O)[O-])cc3)N3c4ccccc4C(C)=C[C@@H]3[C@@]23C(=O)Nc2ccccc23)cc1.

What is the InChIKey of (1'R,2'S,3R,3'aR)-2'-(4-methoxybenzoyl)-5'-methyl-1'-(4-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

The InChIKey is FCQOIALZWRCTEL-UIUKDCGCSA-N. The full InChI is InChI=1S/C35H27N3O6/c1-20-19-29-35(26-8-4-5-9-27(26)36-34(35)41)30(32(39)21-13-17-24(44-2)18-14-21)31(37(29)28-10-6-3-7-25(20)28)33(40)22-11-15-23(16-12-22)38(42)43/h3-19,29-31H,1-2H3,(H,36,41)/t29-,30+,31-,35-/m1/s1.

What are the key properties of (1'R,2'S,3R,3'aR)-2'-(4-methoxybenzoyl)-5'-methyl-1'-(4-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

(1'R,2'S,3R,3'aR)-2'-(4-methoxybenzoyl)-5'-methyl-1'-(4-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one has a molecular weight of 585.62 g/mol, XLogP of 5.85, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1'R,2'S,3R,3'aR)-2'-(4-methoxybenzoyl)-5'-methyl-1'-(4-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is sourced from PubChem (CID 98456047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).