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

C31H27N3O5 — CID 40905724

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

(1'R,2'S,3R,3'aR)-1'-(2,2-dimethylpropanoyl)-2'-(3-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (PubChem CID 40905724) has the molecular formula C31H27N3O5 and a molecular weight of 521.57 g/mol. Its IUPAC name is (1'R,2'S,3R,3'aR)-1'-(2,2-dimethylpropanoyl)-2'-(3-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)-1'-(2,2-dimethylpropanoyl)-2'-(3-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• PubChem CID: 40905724
• Molecular Formula: C31H27N3O5
• Molecular Weight: 521.57 g/mol
• Exact Mass: 521.20
• IUPAC Name: (1'R,2'S,3R,3'aR)-1'-(2,2-dimethylpropanoyl)-2'-(3-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• SMILES: CC(C)(C)C(=O)[C@H]1[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3ccccc3N12
• InChI: InChI=1S/C31H27N3O5/c1-30(2,3)28(36)26-25(27(35)19-10-8-11-20(17-19)34(38)39)31(21-12-5-6-13-22(21)32-29(31)37)24-16-15-18-9-4-7-14-23(18)33(24)26/h4-17,24-26H,1-3H3,(H,32,37)/t24-,25+,26-,31-/m1/s1
• InChIKey: JWJMOAGUGRHVMR-FVCFNFBRSA-N
• XLogP: 5.18
• TPSA: 109.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.57
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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)-1'-(2,2-dimethylpropanoyl)-2'-(3-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)-1'-(2,2-dimethylpropanoyl)-2'-(3-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (CID 40905724) is (1'R,2'S,3R,3'aR)-1'-(2,2-dimethylpropanoyl)-2'-(3-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)-1'-(2,2-dimethylpropanoyl)-2'-(3-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)-1'-(2,2-dimethylpropanoyl)-2'-(3-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is CC(C)(C)C(=O)[C@H]1[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3ccccc3N12.

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

The InChIKey is JWJMOAGUGRHVMR-FVCFNFBRSA-N. The full InChI is InChI=1S/C31H27N3O5/c1-30(2,3)28(36)26-25(27(35)19-10-8-11-20(17-19)34(38)39)31(21-12-5-6-13-22(21)32-29(31)37)24-16-15-18-9-4-7-14-23(18)33(24)26/h4-17,24-26H,1-3H3,(H,32,37)/t24-,25+,26-,31-/m1/s1.

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

(1'R,2'S,3R,3'aR)-1'-(2,2-dimethylpropanoyl)-2'-(3-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one has a molecular weight of 521.57 g/mol, XLogP of 5.18, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1'R,2'S,3R,3'aR)-1'-(2,2-dimethylpropanoyl)-2'-(3-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is sourced from PubChem (CID 40905724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).