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

C23H27NO5 — CID 11304045

IUPAC(2S,3R,4R,5S,6R)-2-[2-[(4-ethylphenyl)methyl]-1H-indol-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCc1ccc(Cc2cc3c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cccc3[nH]2)cc1
InChIInChI=1S/C23H27NO5/c1-2-13-6-8-14(9-7-13)10-15-11-17-16(4-3-5-18(17)24-15)23-22(28)21(27)20(26)19(12-25)29-23/h3-9,11,19-28H,2,10,12H2,1H3/t19-,20-,21+,22-,23+/m1/s1
InChIKeyDYCIFXZLTAFYRV-ZQGJOIPISA-N
MW397.47 g/mol
LogP1.84
Rot. Bonds5

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

(2S,3R,4R,5S,6R)-2-[2-[(4-ethylphenyl)methyl]-1H-indol-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 11304045) has the molecular formula C23H27NO5 and a molecular weight of 397.47 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[2-[(4-ethylphenyl)methyl]-1H-indol-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-[2-[(4-ethylphenyl)methyl]-1H-indol-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID11304045
Molecular FormulaC23H27NO5
Molecular Weight397.47 g/mol
Exact Mass397.19
IUPAC Name(2S,3R,4R,5S,6R)-2-[2-[(4-ethylphenyl)methyl]-1H-indol-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCc1ccc(Cc2cc3c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cccc3[nH]2)cc1
InChIInChI=1S/C23H27NO5/c1-2-13-6-8-14(9-7-13)10-15-11-17-16(4-3-5-18(17)24-15)23-22(28)21(27)20(26)19(12-25)29-23/h3-9,11,19-28H,2,10,12H2,1H3/t19-,20-,21+,22-,23+/m1/s1
InChIKeyDYCIFXZLTAFYRV-ZQGJOIPISA-N
XLogP1.84
TPSA105.94 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 51.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-[2-[(4-ethylphenyl)methyl]-1H-indol-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6R)-2-[2-[(4-ethylphenyl)methyl]-1H-indol-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 11304045) is (2S,3R,4R,5S,6R)-2-[2-[(4-ethylphenyl)methyl]-1H-indol-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-2-[2-[(4-ethylphenyl)methyl]-1H-indol-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-[2-[(4-ethylphenyl)methyl]-1H-indol-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is CCc1ccc(Cc2cc3c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cccc3[nH]2)cc1.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-[2-[(4-ethylphenyl)methyl]-1H-indol-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is DYCIFXZLTAFYRV-ZQGJOIPISA-N. The full InChI is InChI=1S/C23H27NO5/c1-2-13-6-8-14(9-7-13)10-15-11-17-16(4-3-5-18(17)24-15)23-22(28)21(27)20(26)19(12-25)29-23/h3-9,11,19-28H,2,10,12H2,1H3/t19-,20-,21+,22-,23+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[2-[(4-ethylphenyl)methyl]-1H-indol-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-[2-[(4-ethylphenyl)methyl]-1H-indol-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 397.47 g/mol, XLogP of 1.84, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-2-[2-[(4-ethylphenyl)methyl]-1H-indol-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 11304045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).