(2R,3R,4S,5R,6R)-2-chloro-6-ethyl-3,4,5-tris(phenylmethoxy)oxane;(3R,4S,5S,6R)-2-[3-[(4-ethylphenyl)methyl]-2,3-dihydroindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol;3-[(4-ethylphenyl)methyl]-1-[(3R,4S,5R,6R)-6-ethyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]indole;3-[(4-ethylphenyl)methyl]-1H-indole

C113H124ClN3O13 — CID 158272952

IUPAC(2R,3R,4S,5R,6R)-2-chloro-6-ethyl-3,4,5-tris(phenylmethoxy)oxane;(3R,4S,5S,6R)-2-[3-[(4-ethylphenyl)methyl]-2,3-dihydroindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol;3-[(4-ethylphenyl)methyl]-1-[(3R,4S,5R,6R)-6-ethyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]indole;3-[(4-ethylphenyl)methyl]-1H-indole
SMILESCC[C@H]1O[C@H](Cl)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.CCc1ccc(CC2CN(C3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3ccccc32)cc1.CCc1ccc(Cc2c[nH]c3ccccc23)cc1.CCc1ccc(Cc2cn(C3O[C@H](CC)[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)c3ccccc23)cc1
InChIInChI=1S/C45H47NO4.C28H31ClO4.C23H29NO5.C17H17N/c1-3-33-24-26-34(27-25-33)28-38-29-46(40-23-15-14-22-39(38)40)45-44(49-32-37-20-12-7-13-21-37)43(48-31-36-18-10-6-11-19-36)42(41(4-2)50-45)47-30-35-16-8-5-9-17-35;1-2-24-25(30-18-21-12-6-3-7-13-21)26(31-19-22-14-8-4-9-15-22)27(28(29)33-24)32-20-23-16-10-5-11-17-23;1-2-14-7-9-15(10-8-14)11-16-12-24(18-6-4-3-5-17(16)18)23-22(28)21(27)20(26)19(13-25)29-23;1-2-13-7-9-14(10-8-13)11-15-12-18-17-6-4-3-5-16(15)17/h5-27,29,41-45H,3-4,28,30-32H2,1-2H3;3-17,24-28H,2,18-20H2,1H3;3-10,16,19-23,25-28H,2,11-13H2,1H3;3-10,12,18H,2,11H2,1H3/t41-,42-,43+,44-,45?;24-,25-,26+,27-,28+;16?,19-,20-,21+,22-,23?;/m111./s1
InChIKeyGJGPVWWCWZVUQV-XVJQJTRRSA-N
MW1767.70 g/mol
LogP21.49
Rot. Bonds32

About (2R,3R,4S,5R,6R)-2-chloro-6-ethyl-3,4,5-tris(phenylmethoxy)oxane;(3R,4S,5S,6R)-2-[3-[(4-ethylphenyl)methyl]-2,3-dihydroindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol;3-[(4-ethylphenyl)methyl]-1-[(3R,4S,5R,6R)-6-ethyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]indole;3-[(4-ethylphenyl)methyl]-1H-indole

(2R,3R,4S,5R,6R)-2-chloro-6-ethyl-3,4,5-tris(phenylmethoxy)oxane;(3R,4S,5S,6R)-2-[3-[(4-ethylphenyl)methyl]-2,3-dihydroindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol;3-[(4-ethylphenyl)methyl]-1-[(3R,4S,5R,6R)-6-ethyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]indole;3-[(4-ethylphenyl)methyl]-1H-indole (PubChem CID 158272952) has the molecular formula C113H124ClN3O13 and a molecular weight of 1767.70 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-2-chloro-6-ethyl-3,4,5-tris(phenylmethoxy)oxane;(3R,4S,5S,6R)-2-[3-[(4-ethylphenyl)methyl]-2,3-dihydroindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol;3-[(4-ethylphenyl)methyl]-1-[(3R,4S,5R,6R)-6-ethyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]indole;3-[(4-ethylphenyl)methyl]-1H-indole.

Molecular Properties

Compound Name(2R,3R,4S,5R,6R)-2-chloro-6-ethyl-3,4,5-tris(phenylmethoxy)oxane;(3R,4S,5S,6R)-2-[3-[(4-ethylphenyl)methyl]-2,3-dihydroindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol;3-[(4-ethylphenyl)methyl]-1-[(3R,4S,5R,6R)-6-ethyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]indole;3-[(4-ethylphenyl)methyl]-1H-indole
PubChem CID158272952
Molecular FormulaC113H124ClN3O13
Molecular Weight1767.70 g/mol
Exact Mass1765.88
IUPAC Name(2R,3R,4S,5R,6R)-2-chloro-6-ethyl-3,4,5-tris(phenylmethoxy)oxane;(3R,4S,5S,6R)-2-[3-[(4-ethylphenyl)methyl]-2,3-dihydroindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol;3-[(4-ethylphenyl)methyl]-1-[(3R,4S,5R,6R)-6-ethyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]indole;3-[(4-ethylphenyl)methyl]-1H-indole
SMILESCC[C@H]1O[C@H](Cl)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.CCc1ccc(CC2CN(C3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3ccccc32)cc1.CCc1ccc(Cc2c[nH]c3ccccc23)cc1.CCc1ccc(Cc2cn(C3O[C@H](CC)[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)c3ccccc23)cc1
InChIInChI=1S/C45H47NO4.C28H31ClO4.C23H29NO5.C17H17N/c1-3-33-24-26-34(27-25-33)28-38-29-46(40-23-15-14-22-39(38)40)45-44(49-32-37-20-12-7-13-21-37)43(48-31-36-18-10-6-11-19-36)42(41(4-2)50-45)47-30-35-16-8-5-9-17-35;1-2-24-25(30-18-21-12-6-3-7-13-21)26(31-19-22-14-8-4-9-15-22)27(28(29)33-24)32-20-23-16-10-5-11-17-23;1-2-14-7-9-15(10-8-14)11-16-12-24(18-6-4-3-5-17(16)18)23-22(28)21(27)20(26)19(13-25)29-23;1-2-13-7-9-14(10-8-13)11-15-12-18-17-6-4-3-5-16(15)17/h5-27,29,41-45H,3-4,28,30-32H2,1-2H3;3-17,24-28H,2,18-20H2,1H3;3-10,16,19-23,25-28H,2,11-13H2,1H3;3-10,12,18H,2,11H2,1H3/t41-,42-,43+,44-,45?;24-,25-,26+,27-,28+;16?,19-,20-,21+,22-,23?;/m111./s1
InChIKeyGJGPVWWCWZVUQV-XVJQJTRRSA-N
XLogP21.49
TPSA187.95 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds32
Heavy Atoms130
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001767.70
LogP ≤ 521.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze (2R,3R,4S,5R,6R)-2-chloro-6-ethyl-3,4,5-tris(phenylmethoxy)oxane;(3R,4S,5S,6R)-2-[3-[(4-ethylphenyl)methyl]-2,3-dihydroindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol;3-[(4-ethylphenyl)methyl]-1-[(3R,4S,5R,6R)-6-ethyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]indole;3-[(4-ethylphenyl)methyl]-1H-indole with MolForge

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Related Compounds

3-[(4-ethylphenyl)methyl]-1-[(3R,4S,5R,6R)-6-ethyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]indole
CID 58242640
(3R,4S,5S)-2-[3-[(4-ethylphenyl)methyl]-2,3-dihydroindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163534833
bis((2S,3R,4S,5S,6R)-2-[3-[(4-ethylphenyl)methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol);hydrate
CID 90283056
ethanol;(2R,3R,4S,5S,6R)-2-[3-[(4-ethylphenyl)methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71473769
(2R,3R,4S,5R,6R)-2-chloro-6-ethyl-3,4,5-tris(phenylmethoxy)oxane
CID 58242550
(2R,3R,4S,5S,6R)-2-(3-benzyl-5-methoxyindol-1-yl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59740050
(2R,3R,4S,5S,6R)-2-[3-(4-ethylphenyl)sulfanylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59740283
[6-[[1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indol-3-yl]methyl]naphthalen-2-yl] acetate
CID 59739887
(2S)-2-amino-3-[1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indol-3-yl]propanoic acid
CID 91343590
6-[3-[(4-ethylphenyl)methyl]indol-1-yl]-2,2-bis(hydroxymethyl)oxane-3,4,5-triol
CID 67074953
1-[(2R,3R,4S,5S,6S)-6-(fluoromethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]-3-[(4-methoxyphenyl)methyl]-6-methylindole
CID 69245115
3-[(4-bromophenyl)methyl]-4-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]indole
CID 69244545

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6R)-2-chloro-6-ethyl-3,4,5-tris(phenylmethoxy)oxane;(3R,4S,5S,6R)-2-[3-[(4-ethylphenyl)methyl]-2,3-dihydroindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol;3-[(4-ethylphenyl)methyl]-1-[(3R,4S,5R,6R)-6-ethyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]indole;3-[(4-ethylphenyl)methyl]-1H-indole?
The IUPAC name of (2R,3R,4S,5R,6R)-2-chloro-6-ethyl-3,4,5-tris(phenylmethoxy)oxane;(3R,4S,5S,6R)-2-[3-[(4-ethylphenyl)methyl]-2,3-dihydroindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol;3-[(4-ethylphenyl)methyl]-1-[(3R,4S,5R,6R)-6-ethyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]indole;3-[(4-ethylphenyl)methyl]-1H-indole (CID 158272952) is (2R,3R,4S,5R,6R)-2-chloro-6-ethyl-3,4,5-tris(phenylmethoxy)oxane;(3R,4S,5S,6R)-2-[3-[(4-ethylphenyl)methyl]-2,3-dihydroindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol;3-[(4-ethylphenyl)methyl]-1-[(3R,4S,5R,6R)-6-ethyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]indole;3-[(4-ethylphenyl)methyl]-1H-indole.
What is the SMILES notation for (2R,3R,4S,5R,6R)-2-chloro-6-ethyl-3,4,5-tris(phenylmethoxy)oxane;(3R,4S,5S,6R)-2-[3-[(4-ethylphenyl)methyl]-2,3-dihydroindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol;3-[(4-ethylphenyl)methyl]-1-[(3R,4S,5R,6R)-6-ethyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]indole;3-[(4-ethylphenyl)methyl]-1H-indole?
The canonical SMILES for (2R,3R,4S,5R,6R)-2-chloro-6-ethyl-3,4,5-tris(phenylmethoxy)oxane;(3R,4S,5S,6R)-2-[3-[(4-ethylphenyl)methyl]-2,3-dihydroindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol;3-[(4-ethylphenyl)methyl]-1-[(3R,4S,5R,6R)-6-ethyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]indole;3-[(4-ethylphenyl)methyl]-1H-indole is CC[C@H]1O[C@H](Cl)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.CCc1ccc(CC2CN(C3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3ccccc32)cc1.CCc1ccc(Cc2c[nH]c3ccccc23)cc1.CCc1ccc(Cc2cn(C3O[C@H](CC)[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)c3ccccc23)cc1.
What is the InChIKey of (2R,3R,4S,5R,6R)-2-chloro-6-ethyl-3,4,5-tris(phenylmethoxy)oxane;(3R,4S,5S,6R)-2-[3-[(4-ethylphenyl)methyl]-2,3-dihydroindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol;3-[(4-ethylphenyl)methyl]-1-[(3R,4S,5R,6R)-6-ethyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]indole;3-[(4-ethylphenyl)methyl]-1H-indole?
The InChIKey is GJGPVWWCWZVUQV-XVJQJTRRSA-N. The full InChI is InChI=1S/C45H47NO4.C28H31ClO4.C23H29NO5.C17H17N/c1-3-33-24-26-34(27-25-33)28-38-29-46(40-23-15-14-22-39(38)40)45-44(49-32-37-20-12-7-13-21-37)43(48-31-36-18-10-6-11-19-36)42(41(4-2)50-45)47-30-35-16-8-5-9-17-35;1-2-24-25(30-18-21-12-6-3-7-13-21)26(31-19-22-14-8-4-9-15-22)27(28(29)33-24)32-20-23-16-10-5-11-17-23;1-2-14-7-9-15(10-8-14)11-16-12-24(18-6-4-3-5-17(16)18)23-22(28)21(27)20(26)19(13-25)29-23;1-2-13-7-9-14(10-8-13)11-15-12-18-17-6-4-3-5-16(15)17/h5-27,29,41-45H,3-4,28,30-32H2,1-2H3;3-17,24-28H,2,18-20H2,1H3;3-10,16,19-23,25-28H,2,11-13H2,1H3;3-10,12,18H,2,11H2,1H3/t41-,42-,43+,44-,45?;24-,25-,26+,27-,28+;16?,19-,20-,21+,22-,23?;/m111./s1.
What are the key properties of (2R,3R,4S,5R,6R)-2-chloro-6-ethyl-3,4,5-tris(phenylmethoxy)oxane;(3R,4S,5S,6R)-2-[3-[(4-ethylphenyl)methyl]-2,3-dihydroindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol;3-[(4-ethylphenyl)methyl]-1-[(3R,4S,5R,6R)-6-ethyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]indole;3-[(4-ethylphenyl)methyl]-1H-indole?
(2R,3R,4S,5R,6R)-2-chloro-6-ethyl-3,4,5-tris(phenylmethoxy)oxane;(3R,4S,5S,6R)-2-[3-[(4-ethylphenyl)methyl]-2,3-dihydroindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol;3-[(4-ethylphenyl)methyl]-1-[(3R,4S,5R,6R)-6-ethyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]indole;3-[(4-ethylphenyl)methyl]-1H-indole has a molecular weight of 1767.70 g/mol, XLogP of 21.49, 32 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6R)-2-chloro-6-ethyl-3,4,5-tris(phenylmethoxy)oxane;(3R,4S,5S,6R)-2-[3-[(4-ethylphenyl)methyl]-2,3-dihydroindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol;3-[(4-ethylphenyl)methyl]-1-[(3R,4S,5R,6R)-6-ethyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]indole;3-[(4-ethylphenyl)methyl]-1H-indole is sourced from PubChem (CID 158272952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).