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

C35H27FN2O5 — CID 98453232

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

(2'S,3S,3'R,10'bR)-2'-(3,4-dimethoxybenzoyl)-3'-(4-fluorobenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one (PubChem CID 98453232) has the molecular formula C35H27FN2O5 and a molecular weight of 574.61 g/mol. Its IUPAC name is (2'S,3S,3'R,10'bR)-2'-(3,4-dimethoxybenzoyl)-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,3S,3'R,10'bR)-2'-(3,4-dimethoxybenzoyl)-3'-(4-fluorobenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
• PubChem CID: 98453232
• Molecular Formula: C35H27FN2O5
• Molecular Weight: 574.61 g/mol
• Exact Mass: 574.19
• IUPAC Name: (2'S,3S,3'R,10'bR)-2'-(3,4-dimethoxybenzoyl)-3'-(4-fluorobenzoyl)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(F)cc3)N3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1OC
• InChI: InChI=1S/C35H27FN2O5/c1-42-27-16-13-22(19-28(27)43-2)31(39)29-30(32(40)21-11-14-23(36)15-12-21)38-18-17-20-7-3-4-8-24(20)33(38)35(29)25-9-5-6-10-26(25)37-34(35)41/h3-19,29-30,33H,1-2H3,(H,37,41)/t29-,30+,33+,35+/m0/s1
• InChIKey: VVSYZUVJILOPAQ-KCQQKVKYSA-N
• XLogP: 5.82
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.61
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2'S,3S,3'R,10'bR)-2'-(3,4-dimethoxybenzoyl)-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,3S,3'R,10'bR)-2'-(3,4-dimethoxybenzoyl)-3'-(4-fluorobenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one (CID 98453232) is (2'S,3S,3'R,10'bR)-2'-(3,4-dimethoxybenzoyl)-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,3S,3'R,10'bR)-2'-(3,4-dimethoxybenzoyl)-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,3S,3'R,10'bR)-2'-(3,4-dimethoxybenzoyl)-3'-(4-fluorobenzoyl)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(F)cc3)N3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1OC.

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

The InChIKey is VVSYZUVJILOPAQ-KCQQKVKYSA-N. The full InChI is InChI=1S/C35H27FN2O5/c1-42-27-16-13-22(19-28(27)43-2)31(39)29-30(32(40)21-11-14-23(36)15-12-21)38-18-17-20-7-3-4-8-24(20)33(38)35(29)25-9-5-6-10-26(25)37-34(35)41/h3-19,29-30,33H,1-2H3,(H,37,41)/t29-,30+,33+,35+/m0/s1.

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

(2'S,3S,3'R,10'bR)-2'-(3,4-dimethoxybenzoyl)-3'-(4-fluorobenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one has a molecular weight of 574.61 g/mol, XLogP of 5.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2'S,3S,3'R,10'bR)-2'-(3,4-dimethoxybenzoyl)-3'-(4-fluorobenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one is sourced from PubChem (CID 98453232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).