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

C34H24Cl2N2O4 — CID 98453087

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

(2'R,3R,3'R,10'bR)-2'-(2,4-dichlorobenzoyl)-3'-(3-methoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one (PubChem CID 98453087) has the molecular formula C34H24Cl2N2O4 and a molecular weight of 595.48 g/mol. Its IUPAC name is (2'R,3R,3'R,10'bR)-2'-(2,4-dichlorobenzoyl)-3'-(3-methoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one.

Molecular Properties

• Compound Name: (2'R,3R,3'R,10'bR)-2'-(2,4-dichlorobenzoyl)-3'-(3-methoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
• PubChem CID: 98453087
• Molecular Formula: C34H24Cl2N2O4
• Molecular Weight: 595.48 g/mol
• Exact Mass: 594.11
• IUPAC Name: (2'R,3R,3'R,10'bR)-2'-(2,4-dichlorobenzoyl)-3'-(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)c3ccc(Cl)cc3Cl)[C@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=CN23)c1
• InChI: InChI=1S/C34H24Cl2N2O4/c1-42-22-9-6-8-20(17-22)30(39)29-28(31(40)24-14-13-21(35)18-26(24)36)34(25-11-4-5-12-27(25)37-33(34)41)32-23-10-3-2-7-19(23)15-16-38(29)32/h2-18,28-29,32H,1H3,(H,37,41)/t28-,29-,32-,34+/m1/s1
• InChIKey: TXVNHDUTJPUEOX-GCZHVTBPSA-N
• XLogP: 6.98
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.48
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2'R,3R,3'R,10'bR)-2'-(2,4-dichlorobenzoyl)-3'-(3-methoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one (CID 98453087) is (2'R,3R,3'R,10'bR)-2'-(2,4-dichlorobenzoyl)-3'-(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'R,3R,3'R,10'bR)-2'-(2,4-dichlorobenzoyl)-3'-(3-methoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one?

The canonical SMILES for (2'R,3R,3'R,10'bR)-2'-(2,4-dichlorobenzoyl)-3'-(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)c3ccc(Cl)cc3Cl)[C@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=CN23)c1.

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

The InChIKey is TXVNHDUTJPUEOX-GCZHVTBPSA-N. The full InChI is InChI=1S/C34H24Cl2N2O4/c1-42-22-9-6-8-20(17-22)30(39)29-28(31(40)24-14-13-21(35)18-26(24)36)34(25-11-4-5-12-27(25)37-33(34)41)32-23-10-3-2-7-19(23)15-16-38(29)32/h2-18,28-29,32H,1H3,(H,37,41)/t28-,29-,32-,34+/m1/s1.

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

(2'R,3R,3'R,10'bR)-2'-(2,4-dichlorobenzoyl)-3'-(3-methoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one has a molecular weight of 595.48 g/mol, XLogP of 6.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2'R,3R,3'R,10'bR)-2'-(2,4-dichlorobenzoyl)-3'-(3-methoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one is sourced from PubChem (CID 98453087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).