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

C39H36N2O4 — CID 98435353

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

(2'R,3S,3'R,10'bR)-3'-(4-propan-2-yloxybenzoyl)-2'-(4-propylbenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one (PubChem CID 98435353) has the molecular formula C39H36N2O4 and a molecular weight of 596.73 g/mol. Its IUPAC name is (2'R,3S,3'R,10'bR)-3'-(4-propan-2-yloxybenzoyl)-2'-(4-propylbenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one.

Molecular Properties

• Compound Name: (2'R,3S,3'R,10'bR)-3'-(4-propan-2-yloxybenzoyl)-2'-(4-propylbenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
• PubChem CID: 98435353
• Molecular Formula: C39H36N2O4
• Molecular Weight: 596.73 g/mol
• Exact Mass: 596.27
• IUPAC Name: (2'R,3S,3'R,10'bR)-3'-(4-propan-2-yloxybenzoyl)-2'-(4-propylbenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
• SMILES: CCCc1ccc(C(=O)[C@H]2[C@H](C(=O)c3ccc(OC(C)C)cc3)N3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1
• InChI: InChI=1S/C39H36N2O4/c1-4-9-25-14-16-27(17-15-25)35(42)33-34(36(43)28-18-20-29(21-19-28)45-24(2)3)41-23-22-26-10-5-6-11-30(26)37(41)39(33)31-12-7-8-13-32(31)40-38(39)44/h5-8,10-24,33-34,37H,4,9H2,1-3H3,(H,40,44)/t33-,34-,37-,39-/m1/s1
• InChIKey: FNVJLFVYHKUHEC-JWPHNTLVSA-N
• XLogP: 7.41
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.73
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2'R,3S,3'R,10'bR)-3'-(4-propan-2-yloxybenzoyl)-2'-(4-propylbenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one (CID 98435353) is (2'R,3S,3'R,10'bR)-3'-(4-propan-2-yloxybenzoyl)-2'-(4-propylbenzoyl)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'R,10'bR)-3'-(4-propan-2-yloxybenzoyl)-2'-(4-propylbenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one?

The canonical SMILES for (2'R,3S,3'R,10'bR)-3'-(4-propan-2-yloxybenzoyl)-2'-(4-propylbenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one is CCCc1ccc(C(=O)[C@H]2[C@H](C(=O)c3ccc(OC(C)C)cc3)N3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1.

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

The InChIKey is FNVJLFVYHKUHEC-JWPHNTLVSA-N. The full InChI is InChI=1S/C39H36N2O4/c1-4-9-25-14-16-27(17-15-25)35(42)33-34(36(43)28-18-20-29(21-19-28)45-24(2)3)41-23-22-26-10-5-6-11-30(26)37(41)39(33)31-12-7-8-13-32(31)40-38(39)44/h5-8,10-24,33-34,37H,4,9H2,1-3H3,(H,40,44)/t33-,34-,37-,39-/m1/s1.

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

(2'R,3S,3'R,10'bR)-3'-(4-propan-2-yloxybenzoyl)-2'-(4-propylbenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one has a molecular weight of 596.73 g/mol, XLogP of 7.41, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2'R,3S,3'R,10'bR)-3'-(4-propan-2-yloxybenzoyl)-2'-(4-propylbenzoyl)spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one is sourced from PubChem (CID 98435353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).