3-[2-[(2R,3R,4S,5S,6S)-6-(5-azidopentoxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]ethyl]-1-(benzenesulfonyl)indole

C48H52N4O7S — CID 10819261

IUPAC3-[2-[(2R,3R,4S,5S,6S)-6-(5-azidopentoxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]ethyl]-1-(benzenesulfonyl)indole
SMILES[N-]=[N+]=NCCCCCOC[C@@H]1O[C@H](CCc2cn(S(=O)(=O)c3ccccc3)c3ccccc23)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C48H52N4O7S/c49-51-50-30-16-5-17-31-55-36-45-47(57-34-38-20-8-2-9-21-38)48(58-35-39-22-10-3-11-23-39)46(56-33-37-18-6-1-7-19-37)44(59-45)29-28-40-32-52(43-27-15-14-26-42(40)43)60(53,54)41-24-12-4-13-25-41/h1-4,6-15,18-27,32,44-48H,5,16-17,28-31,33-36H2/t44-,45+,46-,47+,48+/m1/s1
InChIKeyXUHUDSLJGHSJDA-GPEXLQPFSA-N
MW829.03 g/mol
LogP9.83
Rot. Bonds22

About 3-[2-[(2R,3R,4S,5S,6S)-6-(5-azidopentoxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]ethyl]-1-(benzenesulfonyl)indole

3-[2-[(2R,3R,4S,5S,6S)-6-(5-azidopentoxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]ethyl]-1-(benzenesulfonyl)indole (PubChem CID 10819261) has the molecular formula C48H52N4O7S and a molecular weight of 829.03 g/mol. Its IUPAC name is 3-[2-[(2R,3R,4S,5S,6S)-6-(5-azidopentoxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]ethyl]-1-(benzenesulfonyl)indole.

Molecular Properties

Compound Name3-[2-[(2R,3R,4S,5S,6S)-6-(5-azidopentoxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]ethyl]-1-(benzenesulfonyl)indole
PubChem CID10819261
Molecular FormulaC48H52N4O7S
Molecular Weight829.03 g/mol
Exact Mass828.36
IUPAC Name3-[2-[(2R,3R,4S,5S,6S)-6-(5-azidopentoxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]ethyl]-1-(benzenesulfonyl)indole
SMILES[N-]=[N+]=NCCCCCOC[C@@H]1O[C@H](CCc2cn(S(=O)(=O)c3ccccc3)c3ccccc23)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C48H52N4O7S/c49-51-50-30-16-5-17-31-55-36-45-47(57-34-38-20-8-2-9-21-38)48(58-35-39-22-10-3-11-23-39)46(56-33-37-18-6-1-7-19-37)44(59-45)29-28-40-32-52(43-27-15-14-26-42(40)43)60(53,54)41-24-12-4-13-25-41/h1-4,6-15,18-27,32,44-48H,5,16-17,28-31,33-36H2/t44-,45+,46-,47+,48+/m1/s1
InChIKeyXUHUDSLJGHSJDA-GPEXLQPFSA-N
XLogP9.83
TPSA133.98 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.03
LogP ≤ 59.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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'}

Analyze 3-[2-[(2R,3R,4S,5S,6S)-6-(5-azidopentoxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]ethyl]-1-(benzenesulfonyl)indole with MolForge

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Related Compounds

(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-[1-(benzenesulfonyl)indol-3-yl]ethoxy]-4,5-bis(phenylmethoxy)-3-(pyridin-4-ylmethoxy)oxan-2-yl]methoxy]pentan-1-amine
CID 10941827
3-[2-[(2R,3R,5S,6R)-6-(5-azidopentoxymethyl)-3-[[1-[(4-methoxyphenyl)-diphenylmethyl]imidazol-4-yl]methoxy]-5-phenylmethoxyoxan-2-yl]oxyethyl]-1-(benzenesulfonyl)indole
CID 10510203
5-[[(2R,3R,4S,5R,6R)-6-[2-[1-(benzenesulfonyl)indol-3-yl]ethoxy]-3-[(6-fluoro-3-pyridinyl)methoxy]-4,5-bis(phenylmethoxy)oxan-2-yl]methoxy]pentan-1-amine
CID 11115529
3-[2-[(2R,3R,4S,5R,6R)-6-(4-azidobutoxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyethyl]-1H-indole
CID 54059930
[(2R,3R,5R,6R)-6-[2-[1-(benzenesulfonyl)indol-3-yl]ethoxy]-3,5-bis(phenylmethoxy)oxan-2-yl]methanol
CID 70223996
2-[5-[[(2S,4S,5R,6S)-6-[2-[1-(benzenesulfonyl)indol-3-yl]ethoxy]-4,5-bis(phenylmethoxy)oxan-2-yl]methoxy]pentyl]isoindole-1,3-dione
CID 70224009
[(2S,3S,4R,5R,6S)-6-[2-[1-(benzenesulfonyl)indol-3-yl]ethoxy]-3,4-bis(phenylmethoxy)-5-tri(propan-2-yl)silyloxyoxan-2-yl]methanol
CID 10629152
3-[[(2R,3R,4S,5R,6R)-2-(5-azidopentoxymethyl)-6-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxymethyl]pyridine
CID 11082409
[6-(3-azidopropyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy-tert-butyl-dimethylsilane
CID 22498114
(2R,3R,4S,5R)-2-(8-bromooctoxymethyl)-3,4,5,6-tetrakis(phenylmethoxy)oxane
CID 166517588
1-(benzenesulfonyl)-3-benzylindole
CID 86142945

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2R,3R,4S,5S,6S)-6-(5-azidopentoxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]ethyl]-1-(benzenesulfonyl)indole?
The IUPAC name of 3-[2-[(2R,3R,4S,5S,6S)-6-(5-azidopentoxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]ethyl]-1-(benzenesulfonyl)indole (CID 10819261) is 3-[2-[(2R,3R,4S,5S,6S)-6-(5-azidopentoxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]ethyl]-1-(benzenesulfonyl)indole.
What is the SMILES notation for 3-[2-[(2R,3R,4S,5S,6S)-6-(5-azidopentoxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]ethyl]-1-(benzenesulfonyl)indole?
The canonical SMILES for 3-[2-[(2R,3R,4S,5S,6S)-6-(5-azidopentoxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]ethyl]-1-(benzenesulfonyl)indole is [N-]=[N+]=NCCCCCOC[C@@H]1O[C@H](CCc2cn(S(=O)(=O)c3ccccc3)c3ccccc23)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of 3-[2-[(2R,3R,4S,5S,6S)-6-(5-azidopentoxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]ethyl]-1-(benzenesulfonyl)indole?
The InChIKey is XUHUDSLJGHSJDA-GPEXLQPFSA-N. The full InChI is InChI=1S/C48H52N4O7S/c49-51-50-30-16-5-17-31-55-36-45-47(57-34-38-20-8-2-9-21-38)48(58-35-39-22-10-3-11-23-39)46(56-33-37-18-6-1-7-19-37)44(59-45)29-28-40-32-52(43-27-15-14-26-42(40)43)60(53,54)41-24-12-4-13-25-41/h1-4,6-15,18-27,32,44-48H,5,16-17,28-31,33-36H2/t44-,45+,46-,47+,48+/m1/s1.
What are the key properties of 3-[2-[(2R,3R,4S,5S,6S)-6-(5-azidopentoxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]ethyl]-1-(benzenesulfonyl)indole?
3-[2-[(2R,3R,4S,5S,6S)-6-(5-azidopentoxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]ethyl]-1-(benzenesulfonyl)indole has a molecular weight of 829.03 g/mol, XLogP of 9.83, 22 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2R,3R,4S,5S,6S)-6-(5-azidopentoxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]ethyl]-1-(benzenesulfonyl)indole is sourced from PubChem (CID 10819261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).