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

C36H29N3O5 — CID 98435348

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

(1'S,2'R,3S,3'aR)-1'-(4-nitrobenzoyl)-2'-(4-propylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (PubChem CID 98435348) has the molecular formula C36H29N3O5 and a molecular weight of 583.64 g/mol. Its IUPAC name is (1'S,2'R,3S,3'aR)-1'-(4-nitrobenzoyl)-2'-(4-propylbenzoyl)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'-(4-nitrobenzoyl)-2'-(4-propylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• PubChem CID: 98435348
• Molecular Formula: C36H29N3O5
• Molecular Weight: 583.64 g/mol
• Exact Mass: 583.21
• IUPAC Name: (1'S,2'R,3S,3'aR)-1'-(4-nitrobenzoyl)-2'-(4-propylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
• SMILES: CCCc1ccc(C(=O)[C@H]2[C@@H](C(=O)c3ccc([N+](=O)[O-])cc3)N3c4ccccc4C=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1
• InChI: InChI=1S/C36H29N3O5/c1-2-7-22-12-14-24(15-13-22)33(40)31-32(34(41)25-16-19-26(20-17-25)39(43)44)38-29-11-6-3-8-23(29)18-21-30(38)36(31)27-9-4-5-10-28(27)37-35(36)42/h3-6,8-21,30-32H,2,7H2,1H3,(H,37,42)/t30-,31-,32+,36+/m1/s1
• InChIKey: XNSAOEIVFPMTFN-HXBWQCRLSA-N
• XLogP: 6.40
• TPSA: 109.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.64
LogP ≤ 5	6.40
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'S,2'R,3S,3'aR)-1'-(4-nitrobenzoyl)-2'-(4-propylbenzoyl)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'-(4-nitrobenzoyl)-2'-(4-propylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one (CID 98435348) is (1'S,2'R,3S,3'aR)-1'-(4-nitrobenzoyl)-2'-(4-propylbenzoyl)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'-(4-nitrobenzoyl)-2'-(4-propylbenzoyl)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'-(4-nitrobenzoyl)-2'-(4-propylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is CCCc1ccc(C(=O)[C@H]2[C@@H](C(=O)c3ccc([N+](=O)[O-])cc3)N3c4ccccc4C=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1.

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

The InChIKey is XNSAOEIVFPMTFN-HXBWQCRLSA-N. The full InChI is InChI=1S/C36H29N3O5/c1-2-7-22-12-14-24(15-13-22)33(40)31-32(34(41)25-16-19-26(20-17-25)39(43)44)38-29-11-6-3-8-23(29)18-21-30(38)36(31)27-9-4-5-10-28(27)37-35(36)42/h3-6,8-21,30-32H,2,7H2,1H3,(H,37,42)/t30-,31-,32+,36+/m1/s1.

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

(1'S,2'R,3S,3'aR)-1'-(4-nitrobenzoyl)-2'-(4-propylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one has a molecular weight of 583.64 g/mol, XLogP of 6.40, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1'S,2'R,3S,3'aR)-1'-(4-nitrobenzoyl)-2'-(4-propylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one is sourced from PubChem (CID 98435348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).