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

C37H40N2O4 — CID 124825883

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

(1'R,2'S,3S,3'aS)-1'-(2,2-dimethylpropanoyl)-7'-methoxy-2'-(4-pentylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (PubChem CID 124825883) has the molecular formula C37H40N2O4 and a molecular weight of 576.74 g/mol. Its IUPAC name is (1'R,2'S,3S,3'aS)-1'-(2,2-dimethylpropanoyl)-7'-methoxy-2'-(4-pentylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one.

Molecular Properties

• Compound Name: (1'R,2'S,3S,3'aS)-1'-(2,2-dimethylpropanoyl)-7'-methoxy-2'-(4-pentylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• PubChem CID: 124825883
• Molecular Formula: C37H40N2O4
• Molecular Weight: 576.74 g/mol
• Exact Mass: 576.30
• IUPAC Name: (1'R,2'S,3S,3'aS)-1'-(2,2-dimethylpropanoyl)-7'-methoxy-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)N3c4ccc(OC)cc4C=C[C@H]3[C@]23C(=O)Nc2ccccc23)cc1
• InChI: InChI=1S/C37H40N2O4/c1-6-7-8-11-23-14-16-24(17-15-23)33(40)31-32(34(41)36(2,3)4)39-29-20-19-26(43-5)22-25(29)18-21-30(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)/t30-,31-,32+,37-/m0/s1
• InChIKey: QDRHTFDQEJVLLQ-MHFPBVHJSA-N
• XLogP: 7.02
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.74
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1'R,2'S,3S,3'aS)-1'-(2,2-dimethylpropanoyl)-7'-methoxy-2'-(4-pentylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

The IUPAC name of (1'R,2'S,3S,3'aS)-1'-(2,2-dimethylpropanoyl)-7'-methoxy-2'-(4-pentylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (CID 124825883) is (1'R,2'S,3S,3'aS)-1'-(2,2-dimethylpropanoyl)-7'-methoxy-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'R,2'S,3S,3'aS)-1'-(2,2-dimethylpropanoyl)-7'-methoxy-2'-(4-pentylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

The canonical SMILES for (1'R,2'S,3S,3'aS)-1'-(2,2-dimethylpropanoyl)-7'-methoxy-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)N3c4ccc(OC)cc4C=C[C@H]3[C@]23C(=O)Nc2ccccc23)cc1.

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

The InChIKey is QDRHTFDQEJVLLQ-MHFPBVHJSA-N. The full InChI is InChI=1S/C37H40N2O4/c1-6-7-8-11-23-14-16-24(17-15-23)33(40)31-32(34(41)36(2,3)4)39-29-20-19-26(43-5)22-25(29)18-21-30(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)/t30-,31-,32+,37-/m0/s1.

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

(1'R,2'S,3S,3'aS)-1'-(2,2-dimethylpropanoyl)-7'-methoxy-2'-(4-pentylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one has a molecular weight of 576.74 g/mol, XLogP of 7.02, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1'R,2'S,3S,3'aS)-1'-(2,2-dimethylpropanoyl)-7'-methoxy-2'-(4-pentylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is sourced from PubChem (CID 124825883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).