3-[2-[(2R,3R,4S,5R,6R)-6-(4-azidobutoxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyethyl]-1H-indole

C41H46N4O6 — CID 54059930

IUPAC3-[2-[(2R,3R,4S,5R,6R)-6-(4-azidobutoxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyethyl]-1H-indole
SMILES[N-]=[N+]=NCCCCOC[C@H]1O[C@@H](OCCc2c[nH]c3ccccc23)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C41H46N4O6/c42-45-44-23-12-13-24-46-30-37-38(48-27-31-14-4-1-5-15-31)39(49-28-32-16-6-2-7-17-32)40(50-29-33-18-8-3-9-19-33)41(51-37)47-25-22-34-26-43-36-21-11-10-20-35(34)36/h1-11,14-21,26,37-41,43H,12-13,22-25,27-30H2/t37-,38-,39+,40-,41-/m1/s1
InChIKeyLYYKBZAJICOSKR-PGSFLWIGSA-N
MW690.84 g/mol
LogP8.32
Rot. Bonds20

About 3-[2-[(2R,3R,4S,5R,6R)-6-(4-azidobutoxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyethyl]-1H-indole

3-[2-[(2R,3R,4S,5R,6R)-6-(4-azidobutoxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyethyl]-1H-indole (PubChem CID 54059930) has the molecular formula C41H46N4O6 and a molecular weight of 690.84 g/mol. Its IUPAC name is 3-[2-[(2R,3R,4S,5R,6R)-6-(4-azidobutoxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyethyl]-1H-indole.

Molecular Properties

Compound Name3-[2-[(2R,3R,4S,5R,6R)-6-(4-azidobutoxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyethyl]-1H-indole
PubChem CID54059930
Molecular FormulaC41H46N4O6
Molecular Weight690.84 g/mol
Exact Mass690.34
IUPAC Name3-[2-[(2R,3R,4S,5R,6R)-6-(4-azidobutoxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyethyl]-1H-indole
SMILES[N-]=[N+]=NCCCCOC[C@H]1O[C@@H](OCCc2c[nH]c3ccccc23)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C41H46N4O6/c42-45-44-23-12-13-24-46-30-37-38(48-27-31-14-4-1-5-15-31)39(49-28-32-16-6-2-7-17-32)40(50-29-33-18-8-3-9-19-33)41(51-37)47-25-22-34-26-43-36-21-11-10-20-35(34)36/h1-11,14-21,26,37-41,43H,12-13,22-25,27-30H2/t37-,38-,39+,40-,41-/m1/s1
InChIKeyLYYKBZAJICOSKR-PGSFLWIGSA-N
XLogP8.32
TPSA119.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.84
LogP ≤ 58.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

3-[[(2R,3R,4S,5R,6R)-2-(5-azidopentoxymethyl)-6-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxymethyl]pyridine
CID 11082409
(2S,3R,4S,5S,6S)-6-(5-azidopentoxymethyl)-2-[2-[1-(benzenesulfonyl)indol-3-yl]ethoxy]-4,5-bis(phenylmethoxy)oxan-3-ol
CID 10818871
5-[[(2R,3R,4S,5R,6R)-6-[2-(1H-indol-3-yl)ethoxy]-3-[[1-[(4-methoxyphenyl)-diphenylmethyl]imidazol-4-yl]methoxy]-4,5-bis(phenylmethoxy)oxan-2-yl]methoxy]pentan-1-amine
CID 10953098
(2R,3R,4S,5R)-2-(8-bromooctoxymethyl)-3,4,5,6-tetrakis(phenylmethoxy)oxane
CID 166517588
3-[2-[(2R,3R,4S,5S,6S)-6-(5-azidopentoxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]ethyl]-1-(benzenesulfonyl)indole
CID 10819261
(3S,4R,5R)-2-(2-phenylethoxy)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane
CID 102030658
(2R,3R,4S,5R,6R)-2-hexadecoxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 10259591
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-(3-phenylpropoxy)oxolane
CID 10951628
(2S,3R,4S,5S,6R)-2,3,4,5-tetrakis(phenylmethoxy)-6-[[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxane
CID 14018148
(2S,3S,4S,5R,6R)-2,3,4,5-tetrakis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 66864680
5-[[(2R,3R,4S,5R,6R)-6-[2-[1-(benzenesulfonyl)indol-3-yl]ethoxy]-4,5-bis(phenylmethoxy)-3-(pyridin-4-ylmethoxy)oxan-2-yl]methoxy]pentan-1-amine
CID 10941827
triphenyl-[3-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropyl]phosphanium
CID 101007759

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2R,3R,4S,5R,6R)-6-(4-azidobutoxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyethyl]-1H-indole?
The IUPAC name of 3-[2-[(2R,3R,4S,5R,6R)-6-(4-azidobutoxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyethyl]-1H-indole (CID 54059930) is 3-[2-[(2R,3R,4S,5R,6R)-6-(4-azidobutoxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyethyl]-1H-indole.
What is the SMILES notation for 3-[2-[(2R,3R,4S,5R,6R)-6-(4-azidobutoxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyethyl]-1H-indole?
The canonical SMILES for 3-[2-[(2R,3R,4S,5R,6R)-6-(4-azidobutoxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyethyl]-1H-indole is [N-]=[N+]=NCCCCOC[C@H]1O[C@@H](OCCc2c[nH]c3ccccc23)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of 3-[2-[(2R,3R,4S,5R,6R)-6-(4-azidobutoxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyethyl]-1H-indole?
The InChIKey is LYYKBZAJICOSKR-PGSFLWIGSA-N. The full InChI is InChI=1S/C41H46N4O6/c42-45-44-23-12-13-24-46-30-37-38(48-27-31-14-4-1-5-15-31)39(49-28-32-16-6-2-7-17-32)40(50-29-33-18-8-3-9-19-33)41(51-37)47-25-22-34-26-43-36-21-11-10-20-35(34)36/h1-11,14-21,26,37-41,43H,12-13,22-25,27-30H2/t37-,38-,39+,40-,41-/m1/s1.
What are the key properties of 3-[2-[(2R,3R,4S,5R,6R)-6-(4-azidobutoxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyethyl]-1H-indole?
3-[2-[(2R,3R,4S,5R,6R)-6-(4-azidobutoxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyethyl]-1H-indole has a molecular weight of 690.84 g/mol, XLogP of 8.32, 20 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2R,3R,4S,5R,6R)-6-(4-azidobutoxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyethyl]-1H-indole is sourced from PubChem (CID 54059930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).