(2R,3R,4S,5R)-2-(3-benzyl-5-methylindol-1-yl)oxane-3,4,5-triol

C21H23NO4 — CID 50993298

IUPAC(2R,3R,4S,5R)-2-(3-benzyl-5-methylindol-1-yl)oxane-3,4,5-triol
SMILESCc1ccc2c(c1)c(Cc1ccccc1)cn2[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C21H23NO4/c1-13-7-8-17-16(9-13)15(10-14-5-3-2-4-6-14)11-22(17)21-20(25)19(24)18(23)12-26-21/h2-9,11,18-21,23-25H,10,12H2,1H3/t18-,19+,20-,21-/m1/s1
InChIKeyQPTFUIVFPTXHCH-PLACYPQZSA-N
MW353.42 g/mol
LogP2.15
Rot. Bonds3

About (2R,3R,4S,5R)-2-(3-benzyl-5-methylindol-1-yl)oxane-3,4,5-triol

(2R,3R,4S,5R)-2-(3-benzyl-5-methylindol-1-yl)oxane-3,4,5-triol (PubChem CID 50993298) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-(3-benzyl-5-methylindol-1-yl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-(3-benzyl-5-methylindol-1-yl)oxane-3,4,5-triol
PubChem CID50993298
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Name(2R,3R,4S,5R)-2-(3-benzyl-5-methylindol-1-yl)oxane-3,4,5-triol
SMILESCc1ccc2c(c1)c(Cc1ccccc1)cn2[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C21H23NO4/c1-13-7-8-17-16(9-13)15(10-14-5-3-2-4-6-14)11-22(17)21-20(25)19(24)18(23)12-26-21/h2-9,11,18-21,23-25H,10,12H2,1H3/t18-,19+,20-,21-/m1/s1
InChIKeyQPTFUIVFPTXHCH-PLACYPQZSA-N
XLogP2.15
TPSA74.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-(3-benzyl-5-methylindol-1-yl)oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5R)-2-(3-benzyl-5-methylindol-1-yl)oxane-3,4,5-triol (CID 50993298) is (2R,3R,4S,5R)-2-(3-benzyl-5-methylindol-1-yl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5R)-2-(3-benzyl-5-methylindol-1-yl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5R)-2-(3-benzyl-5-methylindol-1-yl)oxane-3,4,5-triol is Cc1ccc2c(c1)c(Cc1ccccc1)cn2[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-(3-benzyl-5-methylindol-1-yl)oxane-3,4,5-triol?
The InChIKey is QPTFUIVFPTXHCH-PLACYPQZSA-N. The full InChI is InChI=1S/C21H23NO4/c1-13-7-8-17-16(9-13)15(10-14-5-3-2-4-6-14)11-22(17)21-20(25)19(24)18(23)12-26-21/h2-9,11,18-21,23-25H,10,12H2,1H3/t18-,19+,20-,21-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-(3-benzyl-5-methylindol-1-yl)oxane-3,4,5-triol?
(2R,3R,4S,5R)-2-(3-benzyl-5-methylindol-1-yl)oxane-3,4,5-triol has a molecular weight of 353.42 g/mol, XLogP of 2.15, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-(3-benzyl-5-methylindol-1-yl)oxane-3,4,5-triol is sourced from PubChem (CID 50993298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).