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

C23H27NO5 — CID 58186566

IUPAC(2R,3R,4S,5S,6R)-2-[3-[(4-ethylphenyl)methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCc1ccc(Cc2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3ccccc23)cc1
InChIInChI=1S/C23H27NO5/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/h3-10,12,19-23,25-28H,2,11,13H2,1H3/t19-,20-,21+,22-,23-/m1/s1
InChIKeyKOKVBPPBCOHJCU-XNBWIAOKSA-N
MW397.47 g/mol
LogP1.77
Rot. Bonds5

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

(2R,3R,4S,5S,6R)-2-[3-[(4-ethylphenyl)methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 58186566) has the molecular formula C23H27NO5 and a molecular weight of 397.47 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[3-[(4-ethylphenyl)methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5S,6R)-2-[3-[(4-ethylphenyl)methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID58186566
Molecular FormulaC23H27NO5
Molecular Weight397.47 g/mol
Exact Mass397.19
IUPAC Name(2R,3R,4S,5S,6R)-2-[3-[(4-ethylphenyl)methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCc1ccc(Cc2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3ccccc23)cc1
InChIInChI=1S/C23H27NO5/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/h3-10,12,19-23,25-28H,2,11,13H2,1H3/t19-,20-,21+,22-,23-/m1/s1
InChIKeyKOKVBPPBCOHJCU-XNBWIAOKSA-N
XLogP1.77
TPSA95.08 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 51.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-2-[3-[(4-ethylphenyl)methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5S,6R)-2-[3-[(4-ethylphenyl)methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 58186566) is (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 (2R,3R,4S,5S,6R)-2-[3-[(4-ethylphenyl)methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5S,6R)-2-[3-[(4-ethylphenyl)methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is CCc1ccc(Cc2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3ccccc23)cc1.
What is the InChIKey of (2R,3R,4S,5S,6R)-2-[3-[(4-ethylphenyl)methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is KOKVBPPBCOHJCU-XNBWIAOKSA-N. The full InChI is InChI=1S/C23H27NO5/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/h3-10,12,19-23,25-28H,2,11,13H2,1H3/t19-,20-,21+,22-,23-/m1/s1.
What are the key properties of (2R,3R,4S,5S,6R)-2-[3-[(4-ethylphenyl)methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(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 397.47 g/mol, XLogP of 1.77, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 58186566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).