[(9Z,12Z)-octadeca-9,12-dienyl] (2R)-2-[(5-methoxy-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate

C33H50N2O3 — CID 172515445

About [(9Z,12Z)-octadeca-9,12-dienyl] (2R)-2-[(5-methoxy-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate

[(9Z,12Z)-octadeca-9,12-dienyl] (2R)-2-[(5-methoxy-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate (PubChem CID 172515445) has the molecular formula C33H50N2O3 and a molecular weight of 522.77 g/mol. Its IUPAC name is [(9Z,12Z)-octadeca-9,12-dienyl] (2R)-2-[(5-methoxy-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: [(9Z,12Z)-octadeca-9,12-dienyl] (2R)-2-[(5-methoxy-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate
• PubChem CID: 172515445
• Molecular Formula: C33H50N2O3
• Molecular Weight: 522.77 g/mol
• Exact Mass: 522.38
• IUPAC Name: [(9Z,12Z)-octadeca-9,12-dienyl] (2R)-2-[(5-methoxy-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCOC(=O)N1CCC[C@@H]1Cc1c[nH]c2ccc(OC)cc12
• InChI: InChI=1S/C33H50N2O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-38-33(36)35-23-19-20-29(35)25-28-27-34-32-22-21-30(37-2)26-31(28)32/h7-8,10-11,21-22,26-27,29,34H,3-6,9,12-20,23-25H2,1-2H3/b8-7-,11-10-/t29-/m1/s1
• InChIKey: MPELHVLNGIOTOL-LQJXZILHSA-N
• XLogP: 9.13
• TPSA: 54.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 18
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.77
LogP ≤ 5	9.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(9Z,12Z)-octadeca-9,12-dienyl] (2R)-2-[(5-methoxy-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate?

The IUPAC name of [(9Z,12Z)-octadeca-9,12-dienyl] (2R)-2-[(5-methoxy-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate (CID 172515445) is [(9Z,12Z)-octadeca-9,12-dienyl] (2R)-2-[(5-methoxy-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for [(9Z,12Z)-octadeca-9,12-dienyl] (2R)-2-[(5-methoxy-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate?

The canonical SMILES for [(9Z,12Z)-octadeca-9,12-dienyl] (2R)-2-[(5-methoxy-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate is CCCCC/C=C\C/C=C\CCCCCCCCOC(=O)N1CCC[C@@H]1Cc1c[nH]c2ccc(OC)cc12.

What is the InChIKey of [(9Z,12Z)-octadeca-9,12-dienyl] (2R)-2-[(5-methoxy-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate?

The InChIKey is MPELHVLNGIOTOL-LQJXZILHSA-N. The full InChI is InChI=1S/C33H50N2O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-38-33(36)35-23-19-20-29(35)25-28-27-34-32-22-21-30(37-2)26-31(28)32/h7-8,10-11,21-22,26-27,29,34H,3-6,9,12-20,23-25H2,1-2H3/b8-7-,11-10-/t29-/m1/s1.

What are the key properties of [(9Z,12Z)-octadeca-9,12-dienyl] (2R)-2-[(5-methoxy-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate?

[(9Z,12Z)-octadeca-9,12-dienyl] (2R)-2-[(5-methoxy-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate has a molecular weight of 522.77 g/mol, XLogP of 9.13, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(9Z,12Z)-octadeca-9,12-dienyl] (2R)-2-[(5-methoxy-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 172515445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).