(3R)-1-ethyl-4'-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1'-(3-methoxypropyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione

C27H28N2O6 — CID 41122955

About (3R)-1-ethyl-4'-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1'-(3-methoxypropyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione

(3R)-1-ethyl-4'-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1'-(3-methoxypropyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione (PubChem CID 41122955) has the molecular formula C27H28N2O6 and a molecular weight of 476.53 g/mol. Its IUPAC name is (3R)-1-ethyl-4'-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1'-(3-methoxypropyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione.

Molecular Properties

• Compound Name: (3R)-1-ethyl-4'-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1'-(3-methoxypropyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
• PubChem CID: 41122955
• Molecular Formula: C27H28N2O6
• Molecular Weight: 476.53 g/mol
• Exact Mass: 476.19
• IUPAC Name: (3R)-1-ethyl-4'-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1'-(3-methoxypropyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione
• SMILES: CCN1C(=O)[C@]2(C(=C(O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCOC)c2ccccc21
• InChI: InChI=1S/C27H28N2O6/c1-4-28-20-9-6-5-8-19(20)27(26(28)33)22(24(31)25(32)29(27)12-7-13-34-3)23(30)17-10-11-21-18(15-17)14-16(2)35-21/h5-6,8-11,15-16,30H,4,7,12-14H2,1-3H3/t16-,27+/m0/s1
• InChIKey: HQYPDEZNLIFCAN-RKOGDMNLSA-N
• XLogP: 2.99
• TPSA: 96.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.53
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-1-ethyl-4'-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1'-(3-methoxypropyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione?

The IUPAC name of (3R)-1-ethyl-4'-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1'-(3-methoxypropyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione (CID 41122955) is (3R)-1-ethyl-4'-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1'-(3-methoxypropyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione.

What is the SMILES notation for (3R)-1-ethyl-4'-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1'-(3-methoxypropyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione?

The canonical SMILES for (3R)-1-ethyl-4'-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1'-(3-methoxypropyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione is CCN1C(=O)[C@]2(C(=C(O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCOC)c2ccccc21.

What is the InChIKey of (3R)-1-ethyl-4'-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1'-(3-methoxypropyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione?

The InChIKey is HQYPDEZNLIFCAN-RKOGDMNLSA-N. The full InChI is InChI=1S/C27H28N2O6/c1-4-28-20-9-6-5-8-19(20)27(26(28)33)22(24(31)25(32)29(27)12-7-13-34-3)23(30)17-10-11-21-18(15-17)14-16(2)35-21/h5-6,8-11,15-16,30H,4,7,12-14H2,1-3H3/t16-,27+/m0/s1.

What are the key properties of (3R)-1-ethyl-4'-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1'-(3-methoxypropyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione?

(3R)-1-ethyl-4'-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1'-(3-methoxypropyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione has a molecular weight of 476.53 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-ethyl-4'-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1'-(3-methoxypropyl)spiro[indole-3,5'-pyrrolidine]-2,2',3'-trione is sourced from PubChem (CID 41122955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).