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

C34H27N3O5 — CID 98454328

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

(2'S,3R,3'S,10'bR)-3'-(2,4-dimethoxybenzoyl)-2'-(pyridine-4-carbonyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one (PubChem CID 98454328) has the molecular formula C34H27N3O5 and a molecular weight of 557.61 g/mol. Its IUPAC name is (2'S,3R,3'S,10'bR)-3'-(2,4-dimethoxybenzoyl)-2'-(pyridine-4-carbonyl)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)-3'-(2,4-dimethoxybenzoyl)-2'-(pyridine-4-carbonyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
• PubChem CID: 98454328
• Molecular Formula: C34H27N3O5
• Molecular Weight: 557.61 g/mol
• Exact Mass: 557.20
• IUPAC Name: (2'S,3R,3'S,10'bR)-3'-(2,4-dimethoxybenzoyl)-2'-(pyridine-4-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)c3ccncc3)[C@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=CN23)c(OC)c1
• InChI: InChI=1S/C34H27N3O5/c1-41-22-11-12-24(27(19-22)42-2)31(39)29-28(30(38)21-13-16-35-17-14-21)34(25-9-5-6-10-26(25)36-33(34)40)32-23-8-4-3-7-20(23)15-18-37(29)32/h3-19,28-29,32H,1-2H3,(H,36,40)/t28-,29-,32+,34-/m0/s1
• InChIKey: GUASAZBYALXHIT-YCHSVXFSSA-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'S,3R,3'S,10'bR)-3'-(2,4-dimethoxybenzoyl)-2'-(pyridine-4-carbonyl)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)-3'-(2,4-dimethoxybenzoyl)-2'-(pyridine-4-carbonyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one (CID 98454328) is (2'S,3R,3'S,10'bR)-3'-(2,4-dimethoxybenzoyl)-2'-(pyridine-4-carbonyl)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)-3'-(2,4-dimethoxybenzoyl)-2'-(pyridine-4-carbonyl)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)-3'-(2,4-dimethoxybenzoyl)-2'-(pyridine-4-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)c3ccncc3)[C@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=CN23)c(OC)c1.

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

The InChIKey is GUASAZBYALXHIT-YCHSVXFSSA-N. The full InChI is InChI=1S/C34H27N3O5/c1-41-22-11-12-24(27(19-22)42-2)31(39)29-28(30(38)21-13-16-35-17-14-21)34(25-9-5-6-10-26(25)36-33(34)40)32-23-8-4-3-7-20(23)15-18-37(29)32/h3-19,28-29,32H,1-2H3,(H,36,40)/t28-,29-,32+,34-/m0/s1.

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

(2'S,3R,3'S,10'bR)-3'-(2,4-dimethoxybenzoyl)-2'-(pyridine-4-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'S,3R,3'S,10'bR)-3'-(2,4-dimethoxybenzoyl)-2'-(pyridine-4-carbonyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one is sourced from PubChem (CID 98454328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).