1-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxypropan-2-yl N-[2-[2-(icosa-5,8,11,14,17-pentaenoylamino)ethyldisulfanyl]ethyl]carbamate

C44H57FN6O5S2 — CID 123826407

About 1-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxypropan-2-yl N-[2-[2-(icosa-5,8,11,14,17-pentaenoylamino)ethyldisulfanyl]ethyl]carbamate

1-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxypropan-2-yl N-[2-[2-(icosa-5,8,11,14,17-pentaenoylamino)ethyldisulfanyl]ethyl]carbamate (PubChem CID 123826407) has the molecular formula C44H57FN6O5S2 and a molecular weight of 833.11 g/mol. Its IUPAC name is 1-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxypropan-2-yl N-[2-[2-(icosa-5,8,11,14,17-pentaenoylamino)ethyldisulfanyl]ethyl]carbamate.

Molecular Properties

• Compound Name: 1-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxypropan-2-yl N-[2-[2-(icosa-5,8,11,14,17-pentaenoylamino)ethyldisulfanyl]ethyl]carbamate
• PubChem CID: 123826407
• Molecular Formula: C44H57FN6O5S2
• Molecular Weight: 833.11 g/mol
• Exact Mass: 832.38
• IUPAC Name: 1-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxypropan-2-yl N-[2-[2-(icosa-5,8,11,14,17-pentaenoylamino)ethyldisulfanyl]ethyl]carbamate
• SMILES: CCC=CCC=CCC=CCC=CCC=CCCCC(=O)NCCSSCCNC(=O)OC(C)COc1cn2ncnc(Oc3ccc4[nH]c(C)cc4c3F)c2c1C
• InChI: InChI=1S/C44H57FN6O5S2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-40(52)46-25-27-57-58-28-26-47-44(53)55-34(3)31-54-39-30-51-42(35(39)4)43(48-32-49-51)56-38-24-23-37-36(41(38)45)29-33(2)50-37/h6-7,9-10,12-13,15-16,18-19,23-24,29-30,32,34,50H,5,8,11,14,17,20-22,25-28,31H2,1-4H3,(H,46,52)(H,47,53)
• InChIKey: YOKUKLQOCCDEEY-UHFFFAOYSA-N
• XLogP: 10.67
• TPSA: 131.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 26
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	833.11
LogP ≤ 5	10.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxypropan-2-yl N-[2-[2-(icosa-5,8,11,14,17-pentaenoylamino)ethyldisulfanyl]ethyl]carbamate?

The IUPAC name of 1-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxypropan-2-yl N-[2-[2-(icosa-5,8,11,14,17-pentaenoylamino)ethyldisulfanyl]ethyl]carbamate (CID 123826407) is 1-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxypropan-2-yl N-[2-[2-(icosa-5,8,11,14,17-pentaenoylamino)ethyldisulfanyl]ethyl]carbamate.

What is the SMILES notation for 1-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxypropan-2-yl N-[2-[2-(icosa-5,8,11,14,17-pentaenoylamino)ethyldisulfanyl]ethyl]carbamate?

The canonical SMILES for 1-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxypropan-2-yl N-[2-[2-(icosa-5,8,11,14,17-pentaenoylamino)ethyldisulfanyl]ethyl]carbamate is CCC=CCC=CCC=CCC=CCC=CCCCC(=O)NCCSSCCNC(=O)OC(C)COc1cn2ncnc(Oc3ccc4[nH]c(C)cc4c3F)c2c1C.

What is the InChIKey of 1-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxypropan-2-yl N-[2-[2-(icosa-5,8,11,14,17-pentaenoylamino)ethyldisulfanyl]ethyl]carbamate?

The InChIKey is YOKUKLQOCCDEEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H57FN6O5S2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-40(52)46-25-27-57-58-28-26-47-44(53)55-34(3)31-54-39-30-51-42(35(39)4)43(48-32-49-51)56-38-24-23-37-36(41(38)45)29-33(2)50-37/h6-7,9-10,12-13,15-16,18-19,23-24,29-30,32,34,50H,5,8,11,14,17,20-22,25-28,31H2,1-4H3,(H,46,52)(H,47,53).

What are the key properties of 1-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxypropan-2-yl N-[2-[2-(icosa-5,8,11,14,17-pentaenoylamino)ethyldisulfanyl]ethyl]carbamate?

1-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxypropan-2-yl N-[2-[2-(icosa-5,8,11,14,17-pentaenoylamino)ethyldisulfanyl]ethyl]carbamate has a molecular weight of 833.11 g/mol, XLogP of 10.67, 26 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxypropan-2-yl N-[2-[2-(icosa-5,8,11,14,17-pentaenoylamino)ethyldisulfanyl]ethyl]carbamate is sourced from PubChem (CID 123826407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).