5-O-[3-[2-(icosanoylamino)ethyl]-1H-indol-5-yl] 1-O-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethylperoxy)ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethyl] pentanedioate

C60H106N2O28 — CID 172994497

IUPAC5-O-[3-[2-(icosanoylamino)ethyl]-1H-indol-5-yl] 1-O-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethylperoxy)ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethyl] pentanedioate
SMILESCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(OC(=O)CCCC(=O)OCCOOCCOOCCOOCCOOCCOOCCOOCCOOCCOOCCOOCCOOCCOOCCOC)cc12
InChIInChI=1S/C60H106N2O28/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-58(63)61-27-26-54-53-62-57-25-24-55(52-56(54)57)90-60(65)23-20-22-59(64)67-29-31-69-71-33-35-73-75-37-39-77-79-41-43-81-83-45-47-85-87-49-51-89-88-50-48-86-84-46-44-82-80-42-40-78-76-38-36-74-72-34-32-70-68-30-28-66-2/h24-25,52-53,62H,3-23,26-51H2,1-2H3,(H,61,63)
InChIKeyFFDLBWZFBRTTLF-UHFFFAOYSA-N
MW1303.49 g/mol
LogP8.56
Rot. Bonds73

About 5-O-[3-[2-(icosanoylamino)ethyl]-1H-indol-5-yl] 1-O-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethylperoxy)ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethyl] pentanedioate

5-O-[3-[2-(icosanoylamino)ethyl]-1H-indol-5-yl] 1-O-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethylperoxy)ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethyl] pentanedioate (PubChem CID 172994497) has the molecular formula C60H106N2O28 and a molecular weight of 1303.49 g/mol. Its IUPAC name is 5-O-[3-[2-(icosanoylamino)ethyl]-1H-indol-5-yl] 1-O-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethylperoxy)ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethyl] pentanedioate.

Molecular Properties

Compound Name5-O-[3-[2-(icosanoylamino)ethyl]-1H-indol-5-yl] 1-O-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethylperoxy)ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethyl] pentanedioate
PubChem CID172994497
Molecular FormulaC60H106N2O28
Molecular Weight1303.49 g/mol
Exact Mass1302.69
IUPAC Name5-O-[3-[2-(icosanoylamino)ethyl]-1H-indol-5-yl] 1-O-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethylperoxy)ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethyl] pentanedioate
SMILESCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(OC(=O)CCCC(=O)OCCOOCCOOCCOOCCOOCCOOCCOOCCOOCCOOCCOOCCOOCCOOCCOC)cc12
InChIInChI=1S/C60H106N2O28/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-58(63)61-27-26-54-53-62-57-25-24-55(52-56(54)57)90-60(65)23-20-22-59(64)67-29-31-69-71-33-35-73-75-37-39-77-79-41-43-81-83-45-47-85-87-49-51-89-88-50-48-86-84-46-44-82-80-42-40-78-76-38-36-74-72-34-32-70-68-30-28-66-2/h24-25,52-53,62H,3-23,26-51H2,1-2H3,(H,61,63)
InChIKeyFFDLBWZFBRTTLF-UHFFFAOYSA-N
XLogP8.56
TPSA309.78 Ų
H-Bond Donors2
H-Bond Acceptors28
Rotatable Bonds73
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001303.49
LogP ≤ 58.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 5-O-[3-[2-(icosanoylamino)ethyl]-1H-indol-5-yl] 1-O-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethylperoxy)ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethyl] pentanedioate with MolForge

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Related Compounds

4-[[3-[2-[[(E)-icos-13-enoyl]amino]ethyl]-1H-indol-5-yl]oxy]-4-oxobutanoic acid
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CID 160629194
[3-(2-aminoethyl)-1H-indol-5-yl] hexanoate;hydrochloride
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4-amino-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]butanamide
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bis[3-(2-aminoethyl)-1H-indol-5-yl] hexanedioate
CID 57477029
N-[2-(5-nitroso-1H-indol-3-yl)ethyl]icosanamide
CID 166686347
ethyl 3-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-3-oxopropanoate
CID 18794243
N-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-methoxypropanamide
CID 124607872
[3-(2-aminoethyl)-1H-indol-5-yl] 5-oxohexanoate
CID 66807359
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2-methoxy-N-[2-(5-methyl-1H-indol-3-yl)ethyl]acetamide
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(6Z,9Z,12Z)-N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]octadeca-6,9,12-trienamide
CID 24749163

Frequently Asked Questions

What is the IUPAC name of 5-O-[3-[2-(icosanoylamino)ethyl]-1H-indol-5-yl] 1-O-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethylperoxy)ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethyl] pentanedioate?
The IUPAC name of 5-O-[3-[2-(icosanoylamino)ethyl]-1H-indol-5-yl] 1-O-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethylperoxy)ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethyl] pentanedioate (CID 172994497) is 5-O-[3-[2-(icosanoylamino)ethyl]-1H-indol-5-yl] 1-O-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethylperoxy)ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethyl] pentanedioate.
What is the SMILES notation for 5-O-[3-[2-(icosanoylamino)ethyl]-1H-indol-5-yl] 1-O-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethylperoxy)ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethyl] pentanedioate?
The canonical SMILES for 5-O-[3-[2-(icosanoylamino)ethyl]-1H-indol-5-yl] 1-O-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethylperoxy)ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethyl] pentanedioate is CCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(OC(=O)CCCC(=O)OCCOOCCOOCCOOCCOOCCOOCCOOCCOOCCOOCCOOCCOOCCOOCCOC)cc12.
What is the InChIKey of 5-O-[3-[2-(icosanoylamino)ethyl]-1H-indol-5-yl] 1-O-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethylperoxy)ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethyl] pentanedioate?
The InChIKey is FFDLBWZFBRTTLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H106N2O28/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-58(63)61-27-26-54-53-62-57-25-24-55(52-56(54)57)90-60(65)23-20-22-59(64)67-29-31-69-71-33-35-73-75-37-39-77-79-41-43-81-83-45-47-85-87-49-51-89-88-50-48-86-84-46-44-82-80-42-40-78-76-38-36-74-72-34-32-70-68-30-28-66-2/h24-25,52-53,62H,3-23,26-51H2,1-2H3,(H,61,63).
What are the key properties of 5-O-[3-[2-(icosanoylamino)ethyl]-1H-indol-5-yl] 1-O-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethylperoxy)ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethyl] pentanedioate?
5-O-[3-[2-(icosanoylamino)ethyl]-1H-indol-5-yl] 1-O-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethylperoxy)ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethyl] pentanedioate has a molecular weight of 1303.49 g/mol, XLogP of 8.56, 73 rotatable bonds, 2 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-[3-[2-(icosanoylamino)ethyl]-1H-indol-5-yl] 1-O-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethylperoxy)ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethyl] pentanedioate is sourced from PubChem (CID 172994497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).