ethanol;(2R,3R,4S,5S,6R)-2-[3-[(4-ethylphenyl)methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol

C25H33NO6 — CID 71473769

IUPACethanol;(2R,3R,4S,5S,6R)-2-[3-[(4-ethylphenyl)methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCO.CCc1ccc(Cc2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3ccccc23)cc1
InChIInChI=1S/C23H27NO5.C2H6O/c1-2-14-7-9-15(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;1-2-3/h3-10,12,19-23,25-28H,2,11,13H2,1H3;3H,2H2,1H3/t19-,20-,21+,22-,23-;/m1./s1
InChIKeyRRMPOLDHTFCZQF-VCDIJCJHSA-N
MW443.54 g/mol
LogP1.77
Rot. Bonds5

About ethanol;(2R,3R,4S,5S,6R)-2-[3-[(4-ethylphenyl)methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol

ethanol;(2R,3R,4S,5S,6R)-2-[3-[(4-ethylphenyl)methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 71473769) has the molecular formula C25H33NO6 and a molecular weight of 443.54 g/mol. Its IUPAC name is ethanol;(2R,3R,4S,5S,6R)-2-[3-[(4-ethylphenyl)methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Nameethanol;(2R,3R,4S,5S,6R)-2-[3-[(4-ethylphenyl)methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID71473769
Molecular FormulaC25H33NO6
Molecular Weight443.54 g/mol
Exact Mass443.23
IUPAC Nameethanol;(2R,3R,4S,5S,6R)-2-[3-[(4-ethylphenyl)methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCO.CCc1ccc(Cc2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3ccccc23)cc1
InChIInChI=1S/C23H27NO5.C2H6O/c1-2-14-7-9-15(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;1-2-3/h3-10,12,19-23,25-28H,2,11,13H2,1H3;3H,2H2,1H3/t19-,20-,21+,22-,23-;/m1./s1
InChIKeyRRMPOLDHTFCZQF-VCDIJCJHSA-N
XLogP1.77
TPSA115.31 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.54
LogP ≤ 51.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

Jnj-39933673
CID 24759836
Acetic acid 4,5-diacetoxy-6-acetoxymethyl-2-indol-1-yl-tetrahydro-pyran-3-yl ester
CID 598040
(2R,3R,4S,5S,6R)-2-[3-[(4-ethylphenyl)methyl]-4-fluoroindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11654569
(2R,3R,4S,5S,6R)-2-(4-chloro-3-(4-cyclopropylbenzyl)-1H-indol-1-yl)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol
CID 23725183
(2R,3R,4S,5S,6R)-2-(3-(4-cyclopropylbenzyl)-4,6-difluoro-1H-indol-1-yl)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol
CID 24759837
(2R,3R,4S,5S,6R)-2-[3-[(4-ethylphenyl)methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 58186566
3-(4-ethylphenylmethyl)-4-methyl-1-(beta-D-glucopyranosyl)indole
CID 59740011
(2R,3R,4S,5S,6R)-2-[3-[(4-cyclopropylphenyl)methyl]-4-methylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 67196949
(2R,3R,4S,5S,6R)-2-[3-[(4-ethylphenyl)methyl]indazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 67198213
(2S,3R,4S,5R)-2-[1-[(4-cyclopropylphenyl)methyl]-7-fluoroindol-3-yl]oxane-3,4,5-triol
CID 70684429
(2S,3R,4S,5R)-2-[1-[(4-propylphenyl)methyl]indol-3-yl]oxane-3,4,5-triol
CID 70690752
(2S,3R,4S,5R)-2-[1-[(4-cyclopropylphenyl)methyl]indol-3-yl]oxane-3,4,5-triol
CID 70692890

Frequently Asked Questions

What is the IUPAC name of ethanol;(2R,3R,4S,5S,6R)-2-[3-[(4-ethylphenyl)methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of ethanol;(2R,3R,4S,5S,6R)-2-[3-[(4-ethylphenyl)methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 71473769) is ethanol;(2R,3R,4S,5S,6R)-2-[3-[(4-ethylphenyl)methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for ethanol;(2R,3R,4S,5S,6R)-2-[3-[(4-ethylphenyl)methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for ethanol;(2R,3R,4S,5S,6R)-2-[3-[(4-ethylphenyl)methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is CCO.CCc1ccc(Cc2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3ccccc23)cc1.
What is the InChIKey of ethanol;(2R,3R,4S,5S,6R)-2-[3-[(4-ethylphenyl)methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is RRMPOLDHTFCZQF-VCDIJCJHSA-N. The full InChI is InChI=1S/C23H27NO5.C2H6O/c1-2-14-7-9-15(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;1-2-3/h3-10,12,19-23,25-28H,2,11,13H2,1H3;3H,2H2,1H3/t19-,20-,21+,22-,23-;/m1./s1.
What are the key properties of ethanol;(2R,3R,4S,5S,6R)-2-[3-[(4-ethylphenyl)methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
ethanol;(2R,3R,4S,5S,6R)-2-[3-[(4-ethylphenyl)methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 443.54 g/mol, XLogP of 1.77, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol;(2R,3R,4S,5S,6R)-2-[3-[(4-ethylphenyl)methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 71473769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).