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

C34H27N3O5 — CID 98454558

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

(2'R,3R,3'R,10'bR)-3'-(2,4-dimethoxybenzoyl)-2'-(pyridine-2-carbonyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one (PubChem CID 98454558) has the molecular formula C34H27N3O5 and a molecular weight of 557.61 g/mol. Its IUPAC name is (2'R,3R,3'R,10'bR)-3'-(2,4-dimethoxybenzoyl)-2'-(pyridine-2-carbonyl)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)-3'-(2,4-dimethoxybenzoyl)-2'-(pyridine-2-carbonyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
• PubChem CID: 98454558
• Molecular Formula: C34H27N3O5
• Molecular Weight: 557.61 g/mol
• Exact Mass: 557.20
• IUPAC Name: (2'R,3R,3'R,10'bR)-3'-(2,4-dimethoxybenzoyl)-2'-(pyridine-2-carbonyl)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)c3ccccn3)[C@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=CN23)c(OC)c1
• InChI: InChI=1S/C34H27N3O5/c1-41-21-14-15-23(27(19-21)42-2)30(38)29-28(31(39)26-13-7-8-17-35-26)34(24-11-5-6-12-25(24)36-33(34)40)32-22-10-4-3-9-20(22)16-18-37(29)32/h3-19,28-29,32H,1-2H3,(H,36,40)/t28-,29-,32-,34+/m1/s1
• InChIKey: WPGGYJUEXCAPOP-GCZHVTBPSA-N
• XLogP: 5.08
• TPSA: 97.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.61
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2'R,3R,3'R,10'bR)-3'-(2,4-dimethoxybenzoyl)-2'-(pyridine-2-carbonyl)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)-3'-(2,4-dimethoxybenzoyl)-2'-(pyridine-2-carbonyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one (CID 98454558) is (2'R,3R,3'R,10'bR)-3'-(2,4-dimethoxybenzoyl)-2'-(pyridine-2-carbonyl)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)-3'-(2,4-dimethoxybenzoyl)-2'-(pyridine-2-carbonyl)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)-3'-(2,4-dimethoxybenzoyl)-2'-(pyridine-2-carbonyl)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)c3ccccn3)[C@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=CN23)c(OC)c1.

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

The InChIKey is WPGGYJUEXCAPOP-GCZHVTBPSA-N. The full InChI is InChI=1S/C34H27N3O5/c1-41-21-14-15-23(27(19-21)42-2)30(38)29-28(31(39)26-13-7-8-17-35-26)34(24-11-5-6-12-25(24)36-33(34)40)32-22-10-4-3-9-20(22)16-18-37(29)32/h3-19,28-29,32H,1-2H3,(H,36,40)/t28-,29-,32-,34+/m1/s1.

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

(2'R,3R,3'R,10'bR)-3'-(2,4-dimethoxybenzoyl)-2'-(pyridine-2-carbonyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one has a molecular weight of 557.61 g/mol, XLogP of 5.08, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2'R,3R,3'R,10'bR)-3'-(2,4-dimethoxybenzoyl)-2'-(pyridine-2-carbonyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one is sourced from PubChem (CID 98454558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).