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

C34H26N2O4 — CID 124818292

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

(2'S,3R,3'R,10'bS)-3'-benzoyl-2'-(3-methoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one (PubChem CID 124818292) has the molecular formula C34H26N2O4 and a molecular weight of 526.59 g/mol. Its IUPAC name is (2'S,3R,3'R,10'bS)-3'-benzoyl-2'-(3-methoxybenzoyl)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'-benzoyl-2'-(3-methoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
• PubChem CID: 124818292
• Molecular Formula: C34H26N2O4
• Molecular Weight: 526.59 g/mol
• Exact Mass: 526.19
• IUPAC Name: (2'S,3R,3'R,10'bS)-3'-benzoyl-2'-(3-methoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
• SMILES: COc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccc3)N3C=Cc4ccccc4[C@H]3[C@@]23C(=O)Nc2ccccc23)c1
• InChI: InChI=1S/C34H26N2O4/c1-40-24-14-9-13-23(20-24)30(37)28-29(31(38)22-11-3-2-4-12-22)36-19-18-21-10-5-6-15-25(21)32(36)34(28)26-16-7-8-17-27(26)35-33(34)39/h2-20,28-29,32H,1H3,(H,35,39)/t28-,29+,32-,34-/m0/s1
• InChIKey: KVRAQXHFWWEYAU-FUABUCQOSA-N
• XLogP: 5.68
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.59
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2'S,3R,3'R,10'bS)-3'-benzoyl-2'-(3-methoxybenzoyl)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'-benzoyl-2'-(3-methoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one (CID 124818292) is (2'S,3R,3'R,10'bS)-3'-benzoyl-2'-(3-methoxybenzoyl)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'-benzoyl-2'-(3-methoxybenzoyl)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'-benzoyl-2'-(3-methoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one is COc1cccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccc3)N3C=Cc4ccccc4[C@H]3[C@@]23C(=O)Nc2ccccc23)c1.

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

The InChIKey is KVRAQXHFWWEYAU-FUABUCQOSA-N. The full InChI is InChI=1S/C34H26N2O4/c1-40-24-14-9-13-23(20-24)30(37)28-29(31(38)22-11-3-2-4-12-22)36-19-18-21-10-5-6-15-25(21)32(36)34(28)26-16-7-8-17-27(26)35-33(34)39/h2-20,28-29,32H,1H3,(H,35,39)/t28-,29+,32-,34-/m0/s1.

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

(2'S,3R,3'R,10'bS)-3'-benzoyl-2'-(3-methoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one has a molecular weight of 526.59 g/mol, XLogP of 5.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2'S,3R,3'R,10'bS)-3'-benzoyl-2'-(3-methoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one is sourced from PubChem (CID 124818292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).