(2'S,3S,3'R,10'bS)-3'-(3,4-dimethoxybenzoyl)-2'-(3-prop-2-enoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one

C38H32N2O6 — CID 124798265

About (2'S,3S,3'R,10'bS)-3'-(3,4-dimethoxybenzoyl)-2'-(3-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'-(3,4-dimethoxybenzoyl)-2'-(3-prop-2-enoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one (PubChem CID 124798265) has the molecular formula C38H32N2O6 and a molecular weight of 612.68 g/mol. Its IUPAC name is (2'S,3S,3'R,10'bS)-3'-(3,4-dimethoxybenzoyl)-2'-(3-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'-(3,4-dimethoxybenzoyl)-2'-(3-prop-2-enoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
• PubChem CID: 124798265
• Molecular Formula: C38H32N2O6
• Molecular Weight: 612.68 g/mol
• Exact Mass: 612.23
• IUPAC Name: (2'S,3S,3'R,10'bS)-3'-(3,4-dimethoxybenzoyl)-2'-(3-prop-2-enoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
• SMILES: C=CCOc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(OC)c(OC)c3)N3C=Cc4ccccc4[C@H]3[C@]23C(=O)Nc2ccccc23)c1
• InChI: InChI=1S/C38H32N2O6/c1-4-20-46-26-12-9-11-24(21-26)34(41)32-33(35(42)25-16-17-30(44-2)31(22-25)45-3)40-19-18-23-10-5-6-13-27(23)36(40)38(32)28-14-7-8-15-29(28)39-37(38)43/h4-19,21-22,32-33,36H,1,20H2,2-3H3,(H,39,43)/t32-,33+,36-,38+/m0/s1
• InChIKey: JJWNXUCDOBOYGK-WSIFCSQYSA-N
• XLogP: 6.25
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.68
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2'S,3S,3'R,10'bS)-3'-(3,4-dimethoxybenzoyl)-2'-(3-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'-(3,4-dimethoxybenzoyl)-2'-(3-prop-2-enoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one (CID 124798265) is (2'S,3S,3'R,10'bS)-3'-(3,4-dimethoxybenzoyl)-2'-(3-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'-(3,4-dimethoxybenzoyl)-2'-(3-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'-(3,4-dimethoxybenzoyl)-2'-(3-prop-2-enoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one is C=CCOc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(OC)c(OC)c3)N3C=Cc4ccccc4[C@H]3[C@]23C(=O)Nc2ccccc23)c1.

What is the InChIKey of (2'S,3S,3'R,10'bS)-3'-(3,4-dimethoxybenzoyl)-2'-(3-prop-2-enoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one?

The InChIKey is JJWNXUCDOBOYGK-WSIFCSQYSA-N. The full InChI is InChI=1S/C38H32N2O6/c1-4-20-46-26-12-9-11-24(21-26)34(41)32-33(35(42)25-16-17-30(44-2)31(22-25)45-3)40-19-18-23-10-5-6-13-27(23)36(40)38(32)28-14-7-8-15-29(28)39-37(38)43/h4-19,21-22,32-33,36H,1,20H2,2-3H3,(H,39,43)/t32-,33+,36-,38+/m0/s1.

What are the key properties of (2'S,3S,3'R,10'bS)-3'-(3,4-dimethoxybenzoyl)-2'-(3-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'-(3,4-dimethoxybenzoyl)-2'-(3-prop-2-enoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one has a molecular weight of 612.68 g/mol, XLogP of 6.25, 9 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'-(3,4-dimethoxybenzoyl)-2'-(3-prop-2-enoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one is sourced from PubChem (CID 124798265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).