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

C34H23N3O7 — CID 98456521

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

(1'S,2'R,3R,3'aR)-2'-(1,3-benzodioxole-5-carbonyl)-1'-(4-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (PubChem CID 98456521) has the molecular formula C34H23N3O7 and a molecular weight of 585.57 g/mol. Its IUPAC name is (1'S,2'R,3R,3'aR)-2'-(1,3-benzodioxole-5-carbonyl)-1'-(4-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one.

Molecular Properties

• Compound Name: (1'S,2'R,3R,3'aR)-2'-(1,3-benzodioxole-5-carbonyl)-1'-(4-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• PubChem CID: 98456521
• Molecular Formula: C34H23N3O7
• Molecular Weight: 585.57 g/mol
• Exact Mass: 585.15
• IUPAC Name: (1'S,2'R,3R,3'aR)-2'-(1,3-benzodioxole-5-carbonyl)-1'-(4-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• SMILES: O=C(c1ccc([N+](=O)[O-])cc1)[C@@H]1[C@H](C(=O)c2ccc3c(c2)OCO3)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3ccccc3N12
• InChI: InChI=1S/C34H23N3O7/c38-31(21-11-15-26-27(17-21)44-18-43-26)29-30(32(39)20-9-13-22(14-10-20)37(41)42)36-25-8-4-1-5-19(25)12-16-28(36)34(29)23-6-2-3-7-24(23)35-33(34)40/h1-17,28-30H,18H2,(H,35,40)/t28-,29-,30+,34-/m1/s1
• InChIKey: TWEYRJRCWKGVMN-HEFUCBFLSA-N
• XLogP: 5.18
• TPSA: 128.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.57
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of (1'S,2'R,3R,3'aR)-2'-(1,3-benzodioxole-5-carbonyl)-1'-(4-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (CID 98456521) is (1'S,2'R,3R,3'aR)-2'-(1,3-benzodioxole-5-carbonyl)-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'S,2'R,3R,3'aR)-2'-(1,3-benzodioxole-5-carbonyl)-1'-(4-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one?

The canonical SMILES for (1'S,2'R,3R,3'aR)-2'-(1,3-benzodioxole-5-carbonyl)-1'-(4-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is O=C(c1ccc([N+](=O)[O-])cc1)[C@@H]1[C@H](C(=O)c2ccc3c(c2)OCO3)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3ccccc3N12.

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

The InChIKey is TWEYRJRCWKGVMN-HEFUCBFLSA-N. The full InChI is InChI=1S/C34H23N3O7/c38-31(21-11-15-26-27(17-21)44-18-43-26)29-30(32(39)20-9-13-22(14-10-20)37(41)42)36-25-8-4-1-5-19(25)12-16-28(36)34(29)23-6-2-3-7-24(23)35-33(34)40/h1-17,28-30H,18H2,(H,35,40)/t28-,29-,30+,34-/m1/s1.

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

(1'S,2'R,3R,3'aR)-2'-(1,3-benzodioxole-5-carbonyl)-1'-(4-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one has a molecular weight of 585.57 g/mol, XLogP of 5.18, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1'S,2'R,3R,3'aR)-2'-(1,3-benzodioxole-5-carbonyl)-1'-(4-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is sourced from PubChem (CID 98456521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).