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

C34H25ClN2O4 — CID 98451755

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

(2'S,3S,3'R,10'bR)-3'-(4-chlorobenzoyl)-2'-(4-methoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one (PubChem CID 98451755) has the molecular formula C34H25ClN2O4 and a molecular weight of 561.04 g/mol. Its IUPAC name is (2'S,3S,3'R,10'bR)-3'-(4-chlorobenzoyl)-2'-(4-methoxybenzoyl)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'bR)-3'-(4-chlorobenzoyl)-2'-(4-methoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
• PubChem CID: 98451755
• Molecular Formula: C34H25ClN2O4
• Molecular Weight: 561.04 g/mol
• Exact Mass: 560.15
• IUPAC Name: (2'S,3S,3'R,10'bR)-3'-(4-chlorobenzoyl)-2'-(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)c3ccc(Cl)cc3)N3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1
• InChI: InChI=1S/C34H25ClN2O4/c1-41-24-16-12-21(13-17-24)30(38)28-29(31(39)22-10-14-23(35)15-11-22)37-19-18-20-6-2-3-7-25(20)32(37)34(28)26-8-4-5-9-27(26)36-33(34)40/h2-19,28-29,32H,1H3,(H,36,40)/t28-,29+,32+,34+/m0/s1
• InChIKey: NSQKDGAPWRMJAX-KHLUAOTOSA-N
• XLogP: 6.33
• 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	561.04
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2'S,3S,3'R,10'bR)-3'-(4-chlorobenzoyl)-2'-(4-methoxybenzoyl)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'bR)-3'-(4-chlorobenzoyl)-2'-(4-methoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one (CID 98451755) is (2'S,3S,3'R,10'bR)-3'-(4-chlorobenzoyl)-2'-(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,3S,3'R,10'bR)-3'-(4-chlorobenzoyl)-2'-(4-methoxybenzoyl)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'bR)-3'-(4-chlorobenzoyl)-2'-(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)c3ccc(Cl)cc3)N3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1.

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

The InChIKey is NSQKDGAPWRMJAX-KHLUAOTOSA-N. The full InChI is InChI=1S/C34H25ClN2O4/c1-41-24-16-12-21(13-17-24)30(38)28-29(31(39)22-10-14-23(35)15-11-22)37-19-18-20-6-2-3-7-25(20)32(37)34(28)26-8-4-5-9-27(26)36-33(34)40/h2-19,28-29,32H,1H3,(H,36,40)/t28-,29+,32+,34+/m0/s1.

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

(2'S,3S,3'R,10'bR)-3'-(4-chlorobenzoyl)-2'-(4-methoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one has a molecular weight of 561.04 g/mol, XLogP of 6.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2'S,3S,3'R,10'bR)-3'-(4-chlorobenzoyl)-2'-(4-methoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one is sourced from PubChem (CID 98451755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).