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

C24H29NO5 — CID 59740011

IUPAC(2R,3R,4S,5S,6R)-2-[3-[(4-ethylphenyl)methyl]-4-methylindol-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)c3cccc(C)c23)cc1
InChIInChI=1S/C24H29NO5/c1-3-15-7-9-16(10-8-15)11-17-12-25(18-6-4-5-14(2)20(17)18)24-23(29)22(28)21(27)19(13-26)30-24/h4-10,12,19,21-24,26-29H,3,11,13H2,1-2H3/t19-,21-,22+,23-,24-/m1/s1
InChIKeyTZSVIVMHMNJWQV-PFKOEMKTSA-N
MW411.50 g/mol
LogP2.08
Rot. Bonds5

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

(2R,3R,4S,5S,6R)-2-[3-[(4-ethylphenyl)methyl]-4-methylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 59740011) has the molecular formula C24H29NO5 and a molecular weight of 411.50 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[3-[(4-ethylphenyl)methyl]-4-methylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5S,6R)-2-[3-[(4-ethylphenyl)methyl]-4-methylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID59740011
Molecular FormulaC24H29NO5
Molecular Weight411.50 g/mol
Exact Mass411.20
IUPAC Name(2R,3R,4S,5S,6R)-2-[3-[(4-ethylphenyl)methyl]-4-methylindol-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)c3cccc(C)c23)cc1
InChIInChI=1S/C24H29NO5/c1-3-15-7-9-16(10-8-15)11-17-12-25(18-6-4-5-14(2)20(17)18)24-23(29)22(28)21(27)19(13-26)30-24/h4-10,12,19,21-24,26-29H,3,11,13H2,1-2H3/t19-,21-,22+,23-,24-/m1/s1
InChIKeyTZSVIVMHMNJWQV-PFKOEMKTSA-N
XLogP2.08
TPSA95.08 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 52.08
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]-4-methylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5S,6R)-2-[3-[(4-ethylphenyl)methyl]-4-methylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 59740011) is (2R,3R,4S,5S,6R)-2-[3-[(4-ethylphenyl)methyl]-4-methylindol-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]-4-methylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5S,6R)-2-[3-[(4-ethylphenyl)methyl]-4-methylindol-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)c3cccc(C)c23)cc1.
What is the InChIKey of (2R,3R,4S,5S,6R)-2-[3-[(4-ethylphenyl)methyl]-4-methylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is TZSVIVMHMNJWQV-PFKOEMKTSA-N. The full InChI is InChI=1S/C24H29NO5/c1-3-15-7-9-16(10-8-15)11-17-12-25(18-6-4-5-14(2)20(17)18)24-23(29)22(28)21(27)19(13-26)30-24/h4-10,12,19,21-24,26-29H,3,11,13H2,1-2H3/t19-,21-,22+,23-,24-/m1/s1.
What are the key properties of (2R,3R,4S,5S,6R)-2-[3-[(4-ethylphenyl)methyl]-4-methylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3R,4S,5S,6R)-2-[3-[(4-ethylphenyl)methyl]-4-methylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 411.50 g/mol, XLogP of 2.08, 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]-4-methylindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 59740011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).