(2'S,3R,3'S,10'bR)-2'-benzoyl-3'-(3-bromo-4-methoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one

C34H25BrN2O4 — CID 98455165

About (2'S,3R,3'S,10'bR)-2'-benzoyl-3'-(3-bromo-4-methoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one

(2'S,3R,3'S,10'bR)-2'-benzoyl-3'-(3-bromo-4-methoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one (PubChem CID 98455165) has the molecular formula C34H25BrN2O4 and a molecular weight of 605.49 g/mol. Its IUPAC name is (2'S,3R,3'S,10'bR)-2'-benzoyl-3'-(3-bromo-4-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'S,10'bR)-2'-benzoyl-3'-(3-bromo-4-methoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
• PubChem CID: 98455165
• Molecular Formula: C34H25BrN2O4
• Molecular Weight: 605.49 g/mol
• Exact Mass: 604.10
• IUPAC Name: (2'S,3R,3'S,10'bR)-2'-benzoyl-3'-(3-bromo-4-methoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
• SMILES: COc1ccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccccc3)[C@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=CN23)cc1Br
• InChI: InChI=1S/C34H25BrN2O4/c1-41-27-16-15-22(19-25(27)35)31(39)29-28(30(38)21-10-3-2-4-11-21)34(24-13-7-8-14-26(24)36-33(34)40)32-23-12-6-5-9-20(23)17-18-37(29)32/h2-19,28-29,32H,1H3,(H,36,40)/t28-,29-,32+,34-/m0/s1
• InChIKey: GLCDHFYSOJXWLM-YCHSVXFSSA-N
• XLogP: 6.44
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.49
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2'S,3R,3'S,10'bR)-2'-benzoyl-3'-(3-bromo-4-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'S,10'bR)-2'-benzoyl-3'-(3-bromo-4-methoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one (CID 98455165) is (2'S,3R,3'S,10'bR)-2'-benzoyl-3'-(3-bromo-4-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'S,10'bR)-2'-benzoyl-3'-(3-bromo-4-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'S,10'bR)-2'-benzoyl-3'-(3-bromo-4-methoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one is COc1ccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccccc3)[C@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=CN23)cc1Br.

What is the InChIKey of (2'S,3R,3'S,10'bR)-2'-benzoyl-3'-(3-bromo-4-methoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one?

The InChIKey is GLCDHFYSOJXWLM-YCHSVXFSSA-N. The full InChI is InChI=1S/C34H25BrN2O4/c1-41-27-16-15-22(19-25(27)35)31(39)29-28(30(38)21-10-3-2-4-11-21)34(24-13-7-8-14-26(24)36-33(34)40)32-23-12-6-5-9-20(23)17-18-37(29)32/h2-19,28-29,32H,1H3,(H,36,40)/t28-,29-,32+,34-/m0/s1.

What are the key properties of (2'S,3R,3'S,10'bR)-2'-benzoyl-3'-(3-bromo-4-methoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one?

(2'S,3R,3'S,10'bR)-2'-benzoyl-3'-(3-bromo-4-methoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one has a molecular weight of 605.49 g/mol, XLogP of 6.44, 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'S,10'bR)-2'-benzoyl-3'-(3-bromo-4-methoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one is sourced from PubChem (CID 98455165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).