(2'S,3S,3'R,10'bS)-3'-(3-nitrobenzoyl)-2'-(2-prop-2-enoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one

C36H27N3O6 — CID 124869475

About (2'S,3S,3'R,10'bS)-3'-(3-nitrobenzoyl)-2'-(2-prop-2-enoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one

(2'S,3S,3'R,10'bS)-3'-(3-nitrobenzoyl)-2'-(2-prop-2-enoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one (PubChem CID 124869475) has the molecular formula C36H27N3O6 and a molecular weight of 597.63 g/mol. Its IUPAC name is (2'S,3S,3'R,10'bS)-3'-(3-nitrobenzoyl)-2'-(2-prop-2-enoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one.

Molecular Properties

• Compound Name: (2'S,3S,3'R,10'bS)-3'-(3-nitrobenzoyl)-2'-(2-prop-2-enoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
• PubChem CID: 124869475
• Molecular Formula: C36H27N3O6
• Molecular Weight: 597.63 g/mol
• Exact Mass: 597.19
• IUPAC Name: (2'S,3S,3'R,10'bS)-3'-(3-nitrobenzoyl)-2'-(2-prop-2-enoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
• SMILES: C=CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2cccc([N+](=O)[O-])c2)N2C=Cc3ccccc3[C@H]2[C@]12C(=O)Nc1ccccc12
• InChI: InChI=1S/C36H27N3O6/c1-2-20-45-29-17-8-5-14-26(29)33(41)30-31(32(40)23-11-9-12-24(21-23)39(43)44)38-19-18-22-10-3-4-13-25(22)34(38)36(30)27-15-6-7-16-28(27)37-35(36)42/h2-19,21,30-31,34H,1,20H2,(H,37,42)/t30-,31+,34-,36+/m0/s1
• InChIKey: QUHHVEIWASLWJA-MXMCVKMKSA-N
• XLogP: 6.14
• TPSA: 118.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.63
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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 (2'S,3S,3'R,10'bS)-3'-(3-nitrobenzoyl)-2'-(2-prop-2-enoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one?

The IUPAC name of (2'S,3S,3'R,10'bS)-3'-(3-nitrobenzoyl)-2'-(2-prop-2-enoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one (CID 124869475) is (2'S,3S,3'R,10'bS)-3'-(3-nitrobenzoyl)-2'-(2-prop-2-enoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one.

What is the SMILES notation for (2'S,3S,3'R,10'bS)-3'-(3-nitrobenzoyl)-2'-(2-prop-2-enoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one?

The canonical SMILES for (2'S,3S,3'R,10'bS)-3'-(3-nitrobenzoyl)-2'-(2-prop-2-enoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one is C=CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2cccc([N+](=O)[O-])c2)N2C=Cc3ccccc3[C@H]2[C@]12C(=O)Nc1ccccc12.

What is the InChIKey of (2'S,3S,3'R,10'bS)-3'-(3-nitrobenzoyl)-2'-(2-prop-2-enoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one?

The InChIKey is QUHHVEIWASLWJA-MXMCVKMKSA-N. The full InChI is InChI=1S/C36H27N3O6/c1-2-20-45-29-17-8-5-14-26(29)33(41)30-31(32(40)23-11-9-12-24(21-23)39(43)44)38-19-18-22-10-3-4-13-25(22)34(38)36(30)27-15-6-7-16-28(27)37-35(36)42/h2-19,21,30-31,34H,1,20H2,(H,37,42)/t30-,31+,34-,36+/m0/s1.

What are the key properties of (2'S,3S,3'R,10'bS)-3'-(3-nitrobenzoyl)-2'-(2-prop-2-enoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one?

(2'S,3S,3'R,10'bS)-3'-(3-nitrobenzoyl)-2'-(2-prop-2-enoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one has a molecular weight of 597.63 g/mol, XLogP of 6.14, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2'S,3S,3'R,10'bS)-3'-(3-nitrobenzoyl)-2'-(2-prop-2-enoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one is sourced from PubChem (CID 124869475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).