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

C36H29FN2O4 — CID 100845791

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

(2'R,3S,3'S,10'bS)-2'-(4-fluorobenzoyl)-3'-(4-propan-2-yloxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one (PubChem CID 100845791) has the molecular formula C36H29FN2O4 and a molecular weight of 572.64 g/mol. Its IUPAC name is (2'R,3S,3'S,10'bS)-2'-(4-fluorobenzoyl)-3'-(4-propan-2-yloxybenzoyl)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'bS)-2'-(4-fluorobenzoyl)-3'-(4-propan-2-yloxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
• PubChem CID: 100845791
• Molecular Formula: C36H29FN2O4
• Molecular Weight: 572.64 g/mol
• Exact Mass: 572.21
• IUPAC Name: (2'R,3S,3'S,10'bS)-2'-(4-fluorobenzoyl)-3'-(4-propan-2-yloxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
• SMILES: CC(C)Oc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(F)cc3)[C@@]3(C(=O)Nc4ccccc43)[C@@H]3c4ccccc4C=CN23)cc1
• InChI: InChI=1S/C36H29FN2O4/c1-21(2)43-26-17-13-24(14-18-26)33(41)31-30(32(40)23-11-15-25(37)16-12-23)36(28-9-5-6-10-29(28)38-35(36)42)34-27-8-4-3-7-22(27)19-20-39(31)34/h3-21,30-31,34H,1-2H3,(H,38,42)/t30-,31+,34+,36-/m1/s1
• InChIKey: SSAXPXLTMOAPIU-URURZURFSA-N
• XLogP: 6.59
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.64
LogP ≤ 5	6.59
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'bS)-2'-(4-fluorobenzoyl)-3'-(4-propan-2-yloxybenzoyl)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'bS)-2'-(4-fluorobenzoyl)-3'-(4-propan-2-yloxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one (CID 100845791) is (2'R,3S,3'S,10'bS)-2'-(4-fluorobenzoyl)-3'-(4-propan-2-yloxybenzoyl)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'bS)-2'-(4-fluorobenzoyl)-3'-(4-propan-2-yloxybenzoyl)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'bS)-2'-(4-fluorobenzoyl)-3'-(4-propan-2-yloxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one is CC(C)Oc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccc(F)cc3)[C@@]3(C(=O)Nc4ccccc43)[C@@H]3c4ccccc4C=CN23)cc1.

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

The InChIKey is SSAXPXLTMOAPIU-URURZURFSA-N. The full InChI is InChI=1S/C36H29FN2O4/c1-21(2)43-26-17-13-24(14-18-26)33(41)31-30(32(40)23-11-15-25(37)16-12-23)36(28-9-5-6-10-29(28)38-35(36)42)34-27-8-4-3-7-22(27)19-20-39(31)34/h3-21,30-31,34H,1-2H3,(H,38,42)/t30-,31+,34+,36-/m1/s1.

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

(2'R,3S,3'S,10'bS)-2'-(4-fluorobenzoyl)-3'-(4-propan-2-yloxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one has a molecular weight of 572.64 g/mol, XLogP of 6.59, 6 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'bS)-2'-(4-fluorobenzoyl)-3'-(4-propan-2-yloxybenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one is sourced from PubChem (CID 100845791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).