propan-2-yl 1'-[8-hydroxy-2-(2-methylcyclopenten-1-yl)imino-4-methylideneoctyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate

C29H39N3O4 — CID 122626302

About propan-2-yl 1'-[8-hydroxy-2-(2-methylcyclopenten-1-yl)imino-4-methylideneoctyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate

propan-2-yl 1'-[8-hydroxy-2-(2-methylcyclopenten-1-yl)imino-4-methylideneoctyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate (PubChem CID 122626302) has the molecular formula C29H39N3O4 and a molecular weight of 493.65 g/mol. Its IUPAC name is propan-2-yl 1'-[8-hydroxy-2-(2-methylcyclopenten-1-yl)imino-4-methylideneoctyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 1'-[8-hydroxy-2-(2-methylcyclopenten-1-yl)imino-4-methylideneoctyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate
• PubChem CID: 122626302
• Molecular Formula: C29H39N3O4
• Molecular Weight: 493.65 g/mol
• Exact Mass: 493.29
• IUPAC Name: propan-2-yl 1'-[8-hydroxy-2-(2-methylcyclopenten-1-yl)imino-4-methylideneoctyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate
• SMILES: C=C(CCCCO)C/C(CN1C(=O)C2(CN(C(=O)OC(C)C)C2)c2ccccc21)=N/C1=C(C)CCC1
• InChI: InChI=1S/C29H39N3O4/c1-20(2)36-28(35)31-18-29(19-31)24-12-5-6-14-26(24)32(27(29)34)17-23(16-21(3)10-7-8-15-33)30-25-13-9-11-22(25)4/h5-6,12,14,20,33H,3,7-11,13,15-19H2,1-2,4H3/b30-23-
• InChIKey: MSCHVUHCHOLIDG-WMMMYUQOSA-N
• XLogP: 5.14
• TPSA: 82.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.65
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 1'-[8-hydroxy-2-(2-methylcyclopenten-1-yl)imino-4-methylideneoctyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate?

The IUPAC name of propan-2-yl 1'-[8-hydroxy-2-(2-methylcyclopenten-1-yl)imino-4-methylideneoctyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate (CID 122626302) is propan-2-yl 1'-[8-hydroxy-2-(2-methylcyclopenten-1-yl)imino-4-methylideneoctyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate.

What is the SMILES notation for propan-2-yl 1'-[8-hydroxy-2-(2-methylcyclopenten-1-yl)imino-4-methylideneoctyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate?

The canonical SMILES for propan-2-yl 1'-[8-hydroxy-2-(2-methylcyclopenten-1-yl)imino-4-methylideneoctyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate is C=C(CCCCO)C/C(CN1C(=O)C2(CN(C(=O)OC(C)C)C2)c2ccccc21)=N/C1=C(C)CCC1.

What is the InChIKey of propan-2-yl 1'-[8-hydroxy-2-(2-methylcyclopenten-1-yl)imino-4-methylideneoctyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate?

The InChIKey is MSCHVUHCHOLIDG-WMMMYUQOSA-N. The full InChI is InChI=1S/C29H39N3O4/c1-20(2)36-28(35)31-18-29(19-31)24-12-5-6-14-26(24)32(27(29)34)17-23(16-21(3)10-7-8-15-33)30-25-13-9-11-22(25)4/h5-6,12,14,20,33H,3,7-11,13,15-19H2,1-2,4H3/b30-23-.

What are the key properties of propan-2-yl 1'-[8-hydroxy-2-(2-methylcyclopenten-1-yl)imino-4-methylideneoctyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate?

propan-2-yl 1'-[8-hydroxy-2-(2-methylcyclopenten-1-yl)imino-4-methylideneoctyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate has a molecular weight of 493.65 g/mol, XLogP of 5.14, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 1'-[8-hydroxy-2-(2-methylcyclopenten-1-yl)imino-4-methylideneoctyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate is sourced from PubChem (CID 122626302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).