1'-(2,2-dimethylpropanoyl)-7'-methyl-2'-(4-pentylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one

C37H40N2O3 — CID 4976937

About 1'-(2,2-dimethylpropanoyl)-7'-methyl-2'-(4-pentylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one

1'-(2,2-dimethylpropanoyl)-7'-methyl-2'-(4-pentylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (PubChem CID 4976937) has the molecular formula C37H40N2O3 and a molecular weight of 560.74 g/mol. Its IUPAC name is 1'-(2,2-dimethylpropanoyl)-7'-methyl-2'-(4-pentylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one.

Molecular Properties

• Compound Name: 1'-(2,2-dimethylpropanoyl)-7'-methyl-2'-(4-pentylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• PubChem CID: 4976937
• Molecular Formula: C37H40N2O3
• Molecular Weight: 560.74 g/mol
• Exact Mass: 560.30
• IUPAC Name: 1'-(2,2-dimethylpropanoyl)-7'-methyl-2'-(4-pentylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• SMILES: CCCCCc1ccc(C(=O)C2C(C(=O)C(C)(C)C)N3c4ccc(C)cc4C=CC3C23C(=O)Nc2ccccc23)cc1
• InChI: InChI=1S/C37H40N2O3/c1-6-7-8-11-24-15-17-25(18-16-24)33(40)31-32(34(41)36(3,4)5)39-29-20-14-23(2)22-26(29)19-21-30(39)37(31)27-12-9-10-13-28(27)38-35(37)42/h9-10,12-22,30-32H,6-8,11H2,1-5H3,(H,38,42)
• InChIKey: PWNHKPOEKRXUKM-UHFFFAOYSA-N
• XLogP: 7.32
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.74
LogP ≤ 5	7.32
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'-(2,2-dimethylpropanoyl)-7'-methyl-2'-(4-pentylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

The IUPAC name of 1'-(2,2-dimethylpropanoyl)-7'-methyl-2'-(4-pentylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (CID 4976937) is 1'-(2,2-dimethylpropanoyl)-7'-methyl-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'-(2,2-dimethylpropanoyl)-7'-methyl-2'-(4-pentylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

The canonical SMILES for 1'-(2,2-dimethylpropanoyl)-7'-methyl-2'-(4-pentylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is CCCCCc1ccc(C(=O)C2C(C(=O)C(C)(C)C)N3c4ccc(C)cc4C=CC3C23C(=O)Nc2ccccc23)cc1.

What is the InChIKey of 1'-(2,2-dimethylpropanoyl)-7'-methyl-2'-(4-pentylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

The InChIKey is PWNHKPOEKRXUKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40N2O3/c1-6-7-8-11-24-15-17-25(18-16-24)33(40)31-32(34(41)36(3,4)5)39-29-20-14-23(2)22-26(29)19-21-30(39)37(31)27-12-9-10-13-28(27)38-35(37)42/h9-10,12-22,30-32H,6-8,11H2,1-5H3,(H,38,42).

What are the key properties of 1'-(2,2-dimethylpropanoyl)-7'-methyl-2'-(4-pentylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

1'-(2,2-dimethylpropanoyl)-7'-methyl-2'-(4-pentylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one has a molecular weight of 560.74 g/mol, XLogP of 7.32, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-(2,2-dimethylpropanoyl)-7'-methyl-2'-(4-pentylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is sourced from PubChem (CID 4976937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).