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

C21H21Br2NO5 — CID 67199188

IUPAC(2R,3R,4S,5S,6R)-2-[4-bromo-3-[(4-bromophenyl)methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](n2cc(Cc3ccc(Br)cc3)c3c(Br)cccc32)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C21H21Br2NO5/c22-13-6-4-11(5-7-13)8-12-9-24(15-3-1-2-14(23)17(12)15)21-20(28)19(27)18(26)16(10-25)29-21/h1-7,9,16,18-21,25-28H,8,10H2/t16-,18-,19+,20-,21-/m1/s1
InChIKeyLCKFPMRUXPPOHF-QNDFHXLGSA-N
MW527.21 g/mol
LogP2.73
Rot. Bonds4

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

(2R,3R,4S,5S,6R)-2-[4-bromo-3-[(4-bromophenyl)methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 67199188) has the molecular formula C21H21Br2NO5 and a molecular weight of 527.21 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[4-bromo-3-[(4-bromophenyl)methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5S,6R)-2-[4-bromo-3-[(4-bromophenyl)methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID67199188
Molecular FormulaC21H21Br2NO5
Molecular Weight527.21 g/mol
Exact Mass524.98
IUPAC Name(2R,3R,4S,5S,6R)-2-[4-bromo-3-[(4-bromophenyl)methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](n2cc(Cc3ccc(Br)cc3)c3c(Br)cccc32)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C21H21Br2NO5/c22-13-6-4-11(5-7-13)8-12-9-24(15-3-1-2-14(23)17(12)15)21-20(28)19(27)18(26)16(10-25)29-21/h1-7,9,16,18-21,25-28H,8,10H2/t16-,18-,19+,20-,21-/m1/s1
InChIKeyLCKFPMRUXPPOHF-QNDFHXLGSA-N
XLogP2.73
TPSA95.08 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.21
LogP ≤ 52.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(3R,4S,5S,6R)-2-[4-chloro-3-[(4-cyclopropylphenyl)methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59595018
(2R,3R,4S,5S,6R)-2-[3-[(4-cyclopropylphenyl)methyl]-4-fluoroindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 24759836
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[4-methyl-3-[(4-propan-2-yloxyphenyl)methyl]indol-1-yl]oxane-3,4,5-triol
CID 59739948
ethanol;(2R,3R,4S,5S,6R)-2-[3-[(4-ethylphenyl)methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71473769
bis((2S,3R,4S,5S,6R)-2-[3-[(4-ethylphenyl)methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol);hydrate
CID 90283056
4-[4-[[4-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indol-3-yl]methyl]phenyl]butanamide
CID 59740083
(2R,3R,4S,5S,6R)-2-[4-fluoro-3-[(6-hydroxynaphthalen-2-yl)methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59739920
(2R,3R,4S,5S,6R)-2-[3-(1-benzofuran-5-ylmethyl)-4-fluoroindol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 67194463
(2R,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethylphenyl)methyl]indol-1-yl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol
CID 68847888
1-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indole-3-carbaldehyde
CID 124526093
1-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indole-3-carbaldehyde
CID 95045362
1-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indole-3-carbaldehyde
CID 95045363

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-2-[4-bromo-3-[(4-bromophenyl)methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5S,6R)-2-[4-bromo-3-[(4-bromophenyl)methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 67199188) is (2R,3R,4S,5S,6R)-2-[4-bromo-3-[(4-bromophenyl)methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5S,6R)-2-[4-bromo-3-[(4-bromophenyl)methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5S,6R)-2-[4-bromo-3-[(4-bromophenyl)methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is OC[C@H]1O[C@@H](n2cc(Cc3ccc(Br)cc3)c3c(Br)cccc32)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,3R,4S,5S,6R)-2-[4-bromo-3-[(4-bromophenyl)methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is LCKFPMRUXPPOHF-QNDFHXLGSA-N. The full InChI is InChI=1S/C21H21Br2NO5/c22-13-6-4-11(5-7-13)8-12-9-24(15-3-1-2-14(23)17(12)15)21-20(28)19(27)18(26)16(10-25)29-21/h1-7,9,16,18-21,25-28H,8,10H2/t16-,18-,19+,20-,21-/m1/s1.
What are the key properties of (2R,3R,4S,5S,6R)-2-[4-bromo-3-[(4-bromophenyl)methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3R,4S,5S,6R)-2-[4-bromo-3-[(4-bromophenyl)methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 527.21 g/mol, XLogP of 2.73, 4 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-[4-bromo-3-[(4-bromophenyl)methyl]indol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 67199188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).