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

C35H27FN2O4 — CID 98452097

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

(2'S,3R,3'R,10'bR)-2'-(3-fluoro-4-methoxybenzoyl)-3'-(4-methylbenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one (PubChem CID 98452097) has the molecular formula C35H27FN2O4 and a molecular weight of 558.61 g/mol. Its IUPAC name is (2'S,3R,3'R,10'bR)-2'-(3-fluoro-4-methoxybenzoyl)-3'-(4-methylbenzoyl)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'bR)-2'-(3-fluoro-4-methoxybenzoyl)-3'-(4-methylbenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
• PubChem CID: 98452097
• Molecular Formula: C35H27FN2O4
• Molecular Weight: 558.61 g/mol
• Exact Mass: 558.20
• IUPAC Name: (2'S,3R,3'R,10'bR)-2'-(3-fluoro-4-methoxybenzoyl)-3'-(4-methylbenzoyl)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(C)cc3)N3C=Cc4ccccc4[C@@H]3[C@@]23C(=O)Nc2ccccc23)cc1F
• InChI: InChI=1S/C35H27FN2O4/c1-20-11-13-22(14-12-20)32(40)30-29(31(39)23-15-16-28(42-2)26(36)19-23)35(25-9-5-6-10-27(25)37-34(35)41)33-24-8-4-3-7-21(24)17-18-38(30)33/h3-19,29-30,33H,1-2H3,(H,37,41)/t29-,30+,33+,35-/m0/s1
• InChIKey: BJBLNPCNODJRDX-IZJWOVIGSA-N
• XLogP: 6.12
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.61
LogP ≤ 5	6.12
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'bR)-2'-(3-fluoro-4-methoxybenzoyl)-3'-(4-methylbenzoyl)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'bR)-2'-(3-fluoro-4-methoxybenzoyl)-3'-(4-methylbenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one (CID 98452097) is (2'S,3R,3'R,10'bR)-2'-(3-fluoro-4-methoxybenzoyl)-3'-(4-methylbenzoyl)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'bR)-2'-(3-fluoro-4-methoxybenzoyl)-3'-(4-methylbenzoyl)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'bR)-2'-(3-fluoro-4-methoxybenzoyl)-3'-(4-methylbenzoyl)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(C)cc3)N3C=Cc4ccccc4[C@@H]3[C@@]23C(=O)Nc2ccccc23)cc1F.

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

The InChIKey is BJBLNPCNODJRDX-IZJWOVIGSA-N. The full InChI is InChI=1S/C35H27FN2O4/c1-20-11-13-22(14-12-20)32(40)30-29(31(39)23-15-16-28(42-2)26(36)19-23)35(25-9-5-6-10-27(25)37-34(35)41)33-24-8-4-3-7-21(24)17-18-38(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'R,10'bR)-2'-(3-fluoro-4-methoxybenzoyl)-3'-(4-methylbenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one?

(2'S,3R,3'R,10'bR)-2'-(3-fluoro-4-methoxybenzoyl)-3'-(4-methylbenzoyl)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 6.12, 5 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'bR)-2'-(3-fluoro-4-methoxybenzoyl)-3'-(4-methylbenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one is sourced from PubChem (CID 98452097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).