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

C35H23FN2O4 — CID 98452631

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

(2'R,3S,3'S,10'bR)-2'-(1-benzofuran-2-carbonyl)-3'-(4-fluorobenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one (PubChem CID 98452631) has the molecular formula C35H23FN2O4 and a molecular weight of 554.58 g/mol. Its IUPAC name is (2'R,3S,3'S,10'bR)-2'-(1-benzofuran-2-carbonyl)-3'-(4-fluorobenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one.

Molecular Properties

• Compound Name: (2'R,3S,3'S,10'bR)-2'-(1-benzofuran-2-carbonyl)-3'-(4-fluorobenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
• PubChem CID: 98452631
• Molecular Formula: C35H23FN2O4
• Molecular Weight: 554.58 g/mol
• Exact Mass: 554.16
• IUPAC Name: (2'R,3S,3'S,10'bR)-2'-(1-benzofuran-2-carbonyl)-3'-(4-fluorobenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
• SMILES: O=C(c1ccc(F)cc1)[C@@H]1[C@H](C(=O)c2cc3ccccc3o2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=CN12
• InChI: InChI=1S/C35H23FN2O4/c36-23-15-13-21(14-16-23)31(39)30-29(32(40)28-19-22-8-2-6-12-27(22)42-28)35(25-10-4-5-11-26(25)37-34(35)41)33-24-9-3-1-7-20(24)17-18-38(30)33/h1-19,29-30,33H,(H,37,41)/t29-,30+,33-,35-/m1/s1
• InChIKey: QJCVHUUJICMMCU-ACZXLBTNSA-N
• XLogP: 6.55
• TPSA: 79.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.58
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2'R,3S,3'S,10'bR)-2'-(1-benzofuran-2-carbonyl)-3'-(4-fluorobenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one (CID 98452631) is (2'R,3S,3'S,10'bR)-2'-(1-benzofuran-2-carbonyl)-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'R,3S,3'S,10'bR)-2'-(1-benzofuran-2-carbonyl)-3'-(4-fluorobenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one?

The canonical SMILES for (2'R,3S,3'S,10'bR)-2'-(1-benzofuran-2-carbonyl)-3'-(4-fluorobenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one is O=C(c1ccc(F)cc1)[C@@H]1[C@H](C(=O)c2cc3ccccc3o2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=CN12.

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

The InChIKey is QJCVHUUJICMMCU-ACZXLBTNSA-N. The full InChI is InChI=1S/C35H23FN2O4/c36-23-15-13-21(14-16-23)31(39)30-29(32(40)28-19-22-8-2-6-12-27(22)42-28)35(25-10-4-5-11-26(25)37-34(35)41)33-24-9-3-1-7-20(24)17-18-38(30)33/h1-19,29-30,33H,(H,37,41)/t29-,30+,33-,35-/m1/s1.

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

(2'R,3S,3'S,10'bR)-2'-(1-benzofuran-2-carbonyl)-3'-(4-fluorobenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one has a molecular weight of 554.58 g/mol, XLogP of 6.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2'R,3S,3'S,10'bR)-2'-(1-benzofuran-2-carbonyl)-3'-(4-fluorobenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one is sourced from PubChem (CID 98452631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).