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

C45H47NO4 — CID 58242640

IUPAC3-[(4-ethylphenyl)methyl]-1-[(3R,4S,5R,6R)-6-ethyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]indole
SMILESCCc1ccc(Cc2cn(C3O[C@H](CC)[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)c3ccccc23)cc1
InChIInChI=1S/C45H47NO4/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/h5-27,29,41-45H,3-4,28,30-32H2,1-2H3/t41-,42-,43+,44-,45?/m1/s1
InChIKeyOUKCBQAJCCXMTK-GPJAIITESA-N
MW665.87 g/mol
LogP9.86
Rot. Bonds14

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

3-[(4-ethylphenyl)methyl]-1-[(3R,4S,5R,6R)-6-ethyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]indole (PubChem CID 58242640) has the molecular formula C45H47NO4 and a molecular weight of 665.87 g/mol. Its IUPAC name is 3-[(4-ethylphenyl)methyl]-1-[(3R,4S,5R,6R)-6-ethyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]indole.

Molecular Properties

Compound Name3-[(4-ethylphenyl)methyl]-1-[(3R,4S,5R,6R)-6-ethyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]indole
PubChem CID58242640
Molecular FormulaC45H47NO4
Molecular Weight665.87 g/mol
Exact Mass665.35
IUPAC Name3-[(4-ethylphenyl)methyl]-1-[(3R,4S,5R,6R)-6-ethyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]indole
SMILESCCc1ccc(Cc2cn(C3O[C@H](CC)[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)c3ccccc23)cc1
InChIInChI=1S/C45H47NO4/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/h5-27,29,41-45H,3-4,28,30-32H2,1-2H3/t41-,42-,43+,44-,45?/m1/s1
InChIKeyOUKCBQAJCCXMTK-GPJAIITESA-N
XLogP9.86
TPSA41.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.87
LogP ≤ 59.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(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
1-[(2R,3R,4S,5S,6S)-6-(fluoromethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]-3-[(4-methoxyphenyl)methyl]-6-methylindole
CID 69245115
bis((2S,3R,4S,5S,6R)-2-[3-[(4-ethylphenyl)methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol);hydrate
CID 90283056
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
N,N-diethyl-2-[1-[(2R,3R,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]indol-3-yl]acetamide
CID 10439370
6-[3-[(4-ethylphenyl)methyl]indol-1-yl]-2,2-bis(hydroxymethyl)oxane-3,4,5-triol
CID 67074953
(2R,3R,4S,5R,6R)-2-chloro-6-ethyl-3,4,5-tris(phenylmethoxy)oxane
CID 58242550
5-fluoro-1-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]indole-3-carbaldehyde
CID 87748609
(2R,3S,4S,5R,6S)-2-ethyl-6-methoxy-3,4,5-tris(phenylmethoxy)oxane
CID 102391808
tert-butyl-[3-[(4-ethylphenyl)methyl]-5-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]indol-1-yl]-dimethylsilane
CID 68633242
5-ethyl-3,4-bis(phenylmethoxy)oxolan-2-ol
CID 20743032
(2R,3R,4S,5S,6R)-2-(3-benzyl-5-methoxyindol-1-yl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59740050

Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethylphenyl)methyl]-1-[(3R,4S,5R,6R)-6-ethyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]indole?
The IUPAC name of 3-[(4-ethylphenyl)methyl]-1-[(3R,4S,5R,6R)-6-ethyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]indole (CID 58242640) is 3-[(4-ethylphenyl)methyl]-1-[(3R,4S,5R,6R)-6-ethyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]indole.
What is the SMILES notation for 3-[(4-ethylphenyl)methyl]-1-[(3R,4S,5R,6R)-6-ethyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]indole?
The canonical SMILES for 3-[(4-ethylphenyl)methyl]-1-[(3R,4S,5R,6R)-6-ethyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]indole is CCc1ccc(Cc2cn(C3O[C@H](CC)[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)c3ccccc23)cc1.
What is the InChIKey of 3-[(4-ethylphenyl)methyl]-1-[(3R,4S,5R,6R)-6-ethyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]indole?
The InChIKey is OUKCBQAJCCXMTK-GPJAIITESA-N. The full InChI is InChI=1S/C45H47NO4/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/h5-27,29,41-45H,3-4,28,30-32H2,1-2H3/t41-,42-,43+,44-,45?/m1/s1.
What are the key properties of 3-[(4-ethylphenyl)methyl]-1-[(3R,4S,5R,6R)-6-ethyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]indole?
3-[(4-ethylphenyl)methyl]-1-[(3R,4S,5R,6R)-6-ethyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]indole has a molecular weight of 665.87 g/mol, XLogP of 9.86, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethylphenyl)methyl]-1-[(3R,4S,5R,6R)-6-ethyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]indole is sourced from PubChem (CID 58242640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).