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

C38H34N2O4 — CID 98454243

About (2'R,3S,3'R,10'bR)-3'-(4-methoxybenzoyl)-2'-[4-(2-methylpropyl)benzoyl]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-methoxybenzoyl)-2'-[4-(2-methylpropyl)benzoyl]spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one (PubChem CID 98454243) has the molecular formula C38H34N2O4 and a molecular weight of 582.70 g/mol. Its IUPAC name is (2'R,3S,3'R,10'bR)-3'-(4-methoxybenzoyl)-2'-[4-(2-methylpropyl)benzoyl]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-methoxybenzoyl)-2'-[4-(2-methylpropyl)benzoyl]spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one
• PubChem CID: 98454243
• Molecular Formula: C38H34N2O4
• Molecular Weight: 582.70 g/mol
• Exact Mass: 582.25
• IUPAC Name: (2'R,3S,3'R,10'bR)-3'-(4-methoxybenzoyl)-2'-[4-(2-methylpropyl)benzoyl]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(CC(C)C)cc3)[C@@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=CN23)cc1
• InChI: InChI=1S/C38H34N2O4/c1-23(2)22-24-12-14-26(15-13-24)34(41)32-33(35(42)27-16-18-28(44-3)19-17-27)40-21-20-25-8-4-5-9-29(25)36(40)38(32)30-10-6-7-11-31(30)39-37(38)43/h4-21,23,32-33,36H,22H2,1-3H3,(H,39,43)/t32-,33-,36-,38-/m1/s1
• InChIKey: ZNGZJSUDQYPYSO-FBMCJCTKSA-N
• XLogP: 6.88
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.70
LogP ≤ 5	6.88
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-methoxybenzoyl)-2'-[4-(2-methylpropyl)benzoyl]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-methoxybenzoyl)-2'-[4-(2-methylpropyl)benzoyl]spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one (CID 98454243) is (2'R,3S,3'R,10'bR)-3'-(4-methoxybenzoyl)-2'-[4-(2-methylpropyl)benzoyl]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-methoxybenzoyl)-2'-[4-(2-methylpropyl)benzoyl]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-methoxybenzoyl)-2'-[4-(2-methylpropyl)benzoyl]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(CC(C)C)cc3)[C@@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=CN23)cc1.

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

The InChIKey is ZNGZJSUDQYPYSO-FBMCJCTKSA-N. The full InChI is InChI=1S/C38H34N2O4/c1-23(2)22-24-12-14-26(15-13-24)34(41)32-33(35(42)27-16-18-28(44-3)19-17-27)40-21-20-25-8-4-5-9-29(25)36(40)38(32)30-10-6-7-11-31(30)39-37(38)43/h4-21,23,32-33,36H,22H2,1-3H3,(H,39,43)/t32-,33-,36-,38-/m1/s1.

What are the key properties of (2'R,3S,3'R,10'bR)-3'-(4-methoxybenzoyl)-2'-[4-(2-methylpropyl)benzoyl]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-methoxybenzoyl)-2'-[4-(2-methylpropyl)benzoyl]spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one has a molecular weight of 582.70 g/mol, XLogP of 6.88, 7 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-methoxybenzoyl)-2'-[4-(2-methylpropyl)benzoyl]spiro[1H-indole-3,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline]-2-one is sourced from PubChem (CID 98454243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).