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

C35H27FN2O5 — CID 98454124

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

(2'S,3R,3'S,10'bR)-2'-(3-fluoro-4-methoxybenzoyl)-3'-(3-methoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one (PubChem CID 98454124) has the molecular formula C35H27FN2O5 and a molecular weight of 574.61 g/mol. Its IUPAC name is (2'S,3R,3'S,10'bR)-2'-(3-fluoro-4-methoxybenzoyl)-3'-(3-methoxybenzoyl)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)-2'-(3-fluoro-4-methoxybenzoyl)-3'-(3-methoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
• PubChem CID: 98454124
• Molecular Formula: C35H27FN2O5
• Molecular Weight: 574.61 g/mol
• Exact Mass: 574.19
• IUPAC Name: (2'S,3R,3'S,10'bR)-2'-(3-fluoro-4-methoxybenzoyl)-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(OC)c(F)c3)[C@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=CN23)c1
• InChI: InChI=1S/C35H27FN2O5/c1-42-23-10-7-9-21(18-23)32(40)30-29(31(39)22-14-15-28(43-2)26(36)19-22)35(25-12-5-6-13-27(25)37-34(35)41)33-24-11-4-3-8-20(24)16-17-38(30)33/h3-19,29-30,33H,1-2H3,(H,37,41)/t29-,30-,33+,35-/m0/s1
• InChIKey: VYLWJTHGALUMKA-MIARMAKKSA-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,3R,3'S,10'bR)-2'-(3-fluoro-4-methoxybenzoyl)-3'-(3-methoxybenzoyl)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)-2'-(3-fluoro-4-methoxybenzoyl)-3'-(3-methoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one (CID 98454124) is (2'S,3R,3'S,10'bR)-2'-(3-fluoro-4-methoxybenzoyl)-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'S,3R,3'S,10'bR)-2'-(3-fluoro-4-methoxybenzoyl)-3'-(3-methoxybenzoyl)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)-2'-(3-fluoro-4-methoxybenzoyl)-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(OC)c(F)c3)[C@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=CN23)c1.

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

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

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

(2'S,3R,3'S,10'bR)-2'-(3-fluoro-4-methoxybenzoyl)-3'-(3-methoxybenzoyl)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,3R,3'S,10'bR)-2'-(3-fluoro-4-methoxybenzoyl)-3'-(3-methoxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one is sourced from PubChem (CID 98454124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).