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

C37H40N2O3 — CID 98379266

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

(1'S,2'R,3S,3'aR)-1'-(2,2-dimethylpropanoyl)-5'-methyl-2'-(4-pentylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (PubChem CID 98379266) has the molecular formula C37H40N2O3 and a molecular weight of 560.74 g/mol. Its IUPAC name is (1'S,2'R,3S,3'aR)-1'-(2,2-dimethylpropanoyl)-5'-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'S,2'R,3S,3'aR)-1'-(2,2-dimethylpropanoyl)-5'-methyl-2'-(4-pentylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• PubChem CID: 98379266
• Molecular Formula: C37H40N2O3
• Molecular Weight: 560.74 g/mol
• Exact Mass: 560.30
• IUPAC Name: (1'S,2'R,3S,3'aR)-1'-(2,2-dimethylpropanoyl)-5'-methyl-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)C(C)(C)C)N3c4ccccc4C(C)=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1
• InChI: InChI=1S/C37H40N2O3/c1-6-7-8-13-24-18-20-25(21-19-24)33(40)31-32(34(41)36(3,4)5)39-29-17-12-9-14-26(29)23(2)22-30(39)37(31)27-15-10-11-16-28(27)38-35(37)42/h9-12,14-22,30-32H,6-8,13H2,1-5H3,(H,38,42)/t30-,31-,32+,37+/m1/s1
• InChIKey: FQWBONXCEUBIIV-ASFOCJHKSA-N
• XLogP: 7.40
• 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	7.40
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'R,3S,3'aR)-1'-(2,2-dimethylpropanoyl)-5'-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'S,2'R,3S,3'aR)-1'-(2,2-dimethylpropanoyl)-5'-methyl-2'-(4-pentylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (CID 98379266) is (1'S,2'R,3S,3'aR)-1'-(2,2-dimethylpropanoyl)-5'-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'S,2'R,3S,3'aR)-1'-(2,2-dimethylpropanoyl)-5'-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'S,2'R,3S,3'aR)-1'-(2,2-dimethylpropanoyl)-5'-methyl-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)C(C)(C)C)N3c4ccccc4C(C)=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1.

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

The InChIKey is FQWBONXCEUBIIV-ASFOCJHKSA-N. The full InChI is InChI=1S/C37H40N2O3/c1-6-7-8-13-24-18-20-25(21-19-24)33(40)31-32(34(41)36(3,4)5)39-29-17-12-9-14-26(29)23(2)22-30(39)37(31)27-15-10-11-16-28(27)38-35(37)42/h9-12,14-22,30-32H,6-8,13H2,1-5H3,(H,38,42)/t30-,31-,32+,37+/m1/s1.

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

(1'S,2'R,3S,3'aR)-1'-(2,2-dimethylpropanoyl)-5'-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 7.40, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1'S,2'R,3S,3'aR)-1'-(2,2-dimethylpropanoyl)-5'-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 98379266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).