(2'S,3R,3'R,10'bS)-3'-(1,3-benzodioxole-5-carbonyl)-2'-(2-prop-2-enoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one

C37H28N2O6 — CID 124869278

About (2'S,3R,3'R,10'bS)-3'-(1,3-benzodioxole-5-carbonyl)-2'-(2-prop-2-enoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one

(2'S,3R,3'R,10'bS)-3'-(1,3-benzodioxole-5-carbonyl)-2'-(2-prop-2-enoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one (PubChem CID 124869278) has the molecular formula C37H28N2O6 and a molecular weight of 596.64 g/mol. Its IUPAC name is (2'S,3R,3'R,10'bS)-3'-(1,3-benzodioxole-5-carbonyl)-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,3R,3'R,10'bS)-3'-(1,3-benzodioxole-5-carbonyl)-2'-(2-prop-2-enoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
• PubChem CID: 124869278
• Molecular Formula: C37H28N2O6
• Molecular Weight: 596.64 g/mol
• Exact Mass: 596.19
• IUPAC Name: (2'S,3R,3'R,10'bS)-3'-(1,3-benzodioxole-5-carbonyl)-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)c2ccc3c(c2)OCO3)N2C=Cc3ccccc3[C@H]2[C@@]12C(=O)Nc1ccccc12
• InChI: InChI=1S/C37H28N2O6/c1-2-19-43-28-14-8-5-11-25(28)34(41)31-32(33(40)23-15-16-29-30(20-23)45-21-44-29)39-18-17-22-9-3-4-10-24(22)35(39)37(31)26-12-6-7-13-27(26)38-36(37)42/h2-18,20,31-32,35H,1,19,21H2,(H,38,42)/t31-,32+,35-,37-/m0/s1
• InChIKey: KVUJWPMSFGUUSH-ZPULPCPSSA-N
• XLogP: 5.96
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.64
LogP ≤ 5	5.96
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,3R,3'R,10'bS)-3'-(1,3-benzodioxole-5-carbonyl)-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,3R,3'R,10'bS)-3'-(1,3-benzodioxole-5-carbonyl)-2'-(2-prop-2-enoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one (CID 124869278) is (2'S,3R,3'R,10'bS)-3'-(1,3-benzodioxole-5-carbonyl)-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,3R,3'R,10'bS)-3'-(1,3-benzodioxole-5-carbonyl)-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,3R,3'R,10'bS)-3'-(1,3-benzodioxole-5-carbonyl)-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)c2ccc3c(c2)OCO3)N2C=Cc3ccccc3[C@H]2[C@@]12C(=O)Nc1ccccc12.

What is the InChIKey of (2'S,3R,3'R,10'bS)-3'-(1,3-benzodioxole-5-carbonyl)-2'-(2-prop-2-enoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one?

The InChIKey is KVUJWPMSFGUUSH-ZPULPCPSSA-N. The full InChI is InChI=1S/C37H28N2O6/c1-2-19-43-28-14-8-5-11-25(28)34(41)31-32(33(40)23-15-16-29-30(20-23)45-21-44-29)39-18-17-22-9-3-4-10-24(22)35(39)37(31)26-12-6-7-13-27(26)38-36(37)42/h2-18,20,31-32,35H,1,19,21H2,(H,38,42)/t31-,32+,35-,37-/m0/s1.

What are the key properties of (2'S,3R,3'R,10'bS)-3'-(1,3-benzodioxole-5-carbonyl)-2'-(2-prop-2-enoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one?

(2'S,3R,3'R,10'bS)-3'-(1,3-benzodioxole-5-carbonyl)-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 596.64 g/mol, XLogP of 5.96, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2'S,3R,3'R,10'bS)-3'-(1,3-benzodioxole-5-carbonyl)-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 124869278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).