(2'S,3R,3'R,10'bS)-2'-(2-ethoxybenzoyl)-3'-(4-fluorobenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one

C35H27FN2O4 — CID 124828558

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

(2'S,3R,3'R,10'bS)-2'-(2-ethoxybenzoyl)-3'-(4-fluorobenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one (PubChem CID 124828558) has the molecular formula C35H27FN2O4 and a molecular weight of 558.61 g/mol. Its IUPAC name is (2'S,3R,3'R,10'bS)-2'-(2-ethoxybenzoyl)-3'-(4-fluorobenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one.

Molecular Properties

• Compound Name: (2'S,3R,3'R,10'bS)-2'-(2-ethoxybenzoyl)-3'-(4-fluorobenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
• PubChem CID: 124828558
• Molecular Formula: C35H27FN2O4
• Molecular Weight: 558.61 g/mol
• Exact Mass: 558.20
• IUPAC Name: (2'S,3R,3'R,10'bS)-2'-(2-ethoxybenzoyl)-3'-(4-fluorobenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
• SMILES: CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccc(F)cc2)N2C=Cc3ccccc3[C@H]2[C@@]12C(=O)Nc1ccccc12
• InChI: InChI=1S/C35H27FN2O4/c1-2-42-28-14-8-5-11-25(28)32(40)29-30(31(39)22-15-17-23(36)18-16-22)38-20-19-21-9-3-4-10-24(21)33(38)35(29)26-12-6-7-13-27(26)37-34(35)41/h3-20,29-30,33H,2H2,1H3,(H,37,41)/t29-,30+,33-,35-/m0/s1
• InChIKey: QTWUYFYGPMEWTJ-JXFTZBDYSA-N
• XLogP: 6.21
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.61
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2'S,3R,3'R,10'bS)-2'-(2-ethoxybenzoyl)-3'-(4-fluorobenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one (CID 124828558) is (2'S,3R,3'R,10'bS)-2'-(2-ethoxybenzoyl)-3'-(4-fluorobenzoyl)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'R,10'bS)-2'-(2-ethoxybenzoyl)-3'-(4-fluorobenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one?

The canonical SMILES for (2'S,3R,3'R,10'bS)-2'-(2-ethoxybenzoyl)-3'-(4-fluorobenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one is CCOc1ccccc1C(=O)[C@@H]1[C@H](C(=O)c2ccc(F)cc2)N2C=Cc3ccccc3[C@H]2[C@@]12C(=O)Nc1ccccc12.

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

The InChIKey is QTWUYFYGPMEWTJ-JXFTZBDYSA-N. The full InChI is InChI=1S/C35H27FN2O4/c1-2-42-28-14-8-5-11-25(28)32(40)29-30(31(39)22-15-17-23(36)18-16-22)38-20-19-21-9-3-4-10-24(21)33(38)35(29)26-12-6-7-13-27(26)37-34(35)41/h3-20,29-30,33H,2H2,1H3,(H,37,41)/t29-,30+,33-,35-/m0/s1.

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

(2'S,3R,3'R,10'bS)-2'-(2-ethoxybenzoyl)-3'-(4-fluorobenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one has a molecular weight of 558.61 g/mol, XLogP of 6.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2'S,3R,3'R,10'bS)-2'-(2-ethoxybenzoyl)-3'-(4-fluorobenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one is sourced from PubChem (CID 124828558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).