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

C20H20BrNO4 — CID 50993377

IUPAC(2R,3R,4S,5R)-2-(3-benzyl-4-bromoindol-1-yl)oxane-3,4,5-triol
SMILESO[C@@H]1[C@@H](O)[C@H](n2cc(Cc3ccccc3)c3c(Br)cccc32)OC[C@H]1O
InChIInChI=1S/C20H20BrNO4/c21-14-7-4-8-15-17(14)13(9-12-5-2-1-3-6-12)10-22(15)20-19(25)18(24)16(23)11-26-20/h1-8,10,16,18-20,23-25H,9,11H2/t16-,18+,19-,20-/m1/s1
InChIKeyRQIMRBAGOSOWDJ-GSEOLPGOSA-N
MW418.29 g/mol
LogP2.61
Rot. Bonds3

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

(2R,3R,4S,5R)-2-(3-benzyl-4-bromoindol-1-yl)oxane-3,4,5-triol (PubChem CID 50993377) has the molecular formula C20H20BrNO4 and a molecular weight of 418.29 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-(3-benzyl-4-bromoindol-1-yl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-(3-benzyl-4-bromoindol-1-yl)oxane-3,4,5-triol
PubChem CID50993377
Molecular FormulaC20H20BrNO4
Molecular Weight418.29 g/mol
Exact Mass417.06
IUPAC Name(2R,3R,4S,5R)-2-(3-benzyl-4-bromoindol-1-yl)oxane-3,4,5-triol
SMILESO[C@@H]1[C@@H](O)[C@H](n2cc(Cc3ccccc3)c3c(Br)cccc32)OC[C@H]1O
InChIInChI=1S/C20H20BrNO4/c21-14-7-4-8-15-17(14)13(9-12-5-2-1-3-6-12)10-22(15)20-19(25)18(24)16(23)11-26-20/h1-8,10,16,18-20,23-25H,9,11H2/t16-,18+,19-,20-/m1/s1
InChIKeyRQIMRBAGOSOWDJ-GSEOLPGOSA-N
XLogP2.61
TPSA74.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.29
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2R,3R,4S,5R)-2-(3-benzyl-4-bromoindol-1-yl)oxane-3,4,5-triol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-(3-benzyl-4-bromoindol-1-yl)oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5R)-2-(3-benzyl-4-bromoindol-1-yl)oxane-3,4,5-triol (CID 50993377) is (2R,3R,4S,5R)-2-(3-benzyl-4-bromoindol-1-yl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5R)-2-(3-benzyl-4-bromoindol-1-yl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5R)-2-(3-benzyl-4-bromoindol-1-yl)oxane-3,4,5-triol is O[C@@H]1[C@@H](O)[C@H](n2cc(Cc3ccccc3)c3c(Br)cccc32)OC[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-(3-benzyl-4-bromoindol-1-yl)oxane-3,4,5-triol?
The InChIKey is RQIMRBAGOSOWDJ-GSEOLPGOSA-N. The full InChI is InChI=1S/C20H20BrNO4/c21-14-7-4-8-15-17(14)13(9-12-5-2-1-3-6-12)10-22(15)20-19(25)18(24)16(23)11-26-20/h1-8,10,16,18-20,23-25H,9,11H2/t16-,18+,19-,20-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-(3-benzyl-4-bromoindol-1-yl)oxane-3,4,5-triol?
(2R,3R,4S,5R)-2-(3-benzyl-4-bromoindol-1-yl)oxane-3,4,5-triol has a molecular weight of 418.29 g/mol, XLogP of 2.61, 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-4-bromoindol-1-yl)oxane-3,4,5-triol is sourced from PubChem (CID 50993377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).