1-[2-[5-bromo-4-chloro-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyindol-1-yl]phenyl]ethanone

C22H21BrClNO7 — CID 66608150

IUPAC1-[2-[5-bromo-4-chloro-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyindol-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccccc1-n1cc(O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c2c(Cl)c(Br)ccc21
InChIInChI=1S/C22H21BrClNO7/c1-10(27)11-4-2-3-5-13(11)25-8-15(17-14(25)7-6-12(23)18(17)24)31-22-21(30)20(29)19(28)16(9-26)32-22/h2-8,16,19-22,26,28-30H,9H2,1H3/t16-,19+,20+,21-,22+/m1/s1
InChIKeyDCFGRJXCLJNURK-UGTAXJHQSA-N
MW526.77 g/mol
LogP2.43
Rot. Bonds5

About 1-[2-[5-bromo-4-chloro-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyindol-1-yl]phenyl]ethanone

1-[2-[5-bromo-4-chloro-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyindol-1-yl]phenyl]ethanone (PubChem CID 66608150) has the molecular formula C22H21BrClNO7 and a molecular weight of 526.77 g/mol. Its IUPAC name is 1-[2-[5-bromo-4-chloro-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyindol-1-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[2-[5-bromo-4-chloro-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyindol-1-yl]phenyl]ethanone
PubChem CID66608150
Molecular FormulaC22H21BrClNO7
Molecular Weight526.77 g/mol
Exact Mass525.02
IUPAC Name1-[2-[5-bromo-4-chloro-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyindol-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccccc1-n1cc(O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c2c(Cl)c(Br)ccc21
InChIInChI=1S/C22H21BrClNO7/c1-10(27)11-4-2-3-5-13(11)25-8-15(17-14(25)7-6-12(23)18(17)24)31-22-21(30)20(29)19(28)16(9-26)32-22/h2-8,16,19-22,26,28-30H,9H2,1H3/t16-,19+,20+,21-,22+/m1/s1
InChIKeyDCFGRJXCLJNURK-UGTAXJHQSA-N
XLogP2.43
TPSA121.38 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.77
LogP ≤ 52.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 1-[2-[5-bromo-4-chloro-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyindol-1-yl]phenyl]ethanone with MolForge

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Related Compounds

[2-[5-bromo-4-chloro-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyindol-1-yl]phenyl]-(2,4-dimethoxyphenyl)methanone
CID 174647294
1-[2-[3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyindol-1-yl]phenyl]ethanone
CID 66607407
(2R,3R,4S,5S,6R)-2-(5-bromo-4-chloro-1-methylindol-3-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 68642223
1-[2-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone
CID 93286315
[2-[4-chloro-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyindol-1-yl]phenyl]-(2,4-dimethoxyphenyl)methanone
CID 66608784
N-[(2S,4R,5S)-2-(1-acetyl-5-bromo-4-chloroindol-3-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 168830766
(2S,4S,5R)-2-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 46780889
(2S,3R,4R,5R,6R)-2-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 15043175
(2R,3R,4R,5S,6S)-2-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 51403940
[2-[6-chloro-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyindol-1-yl]phenyl]-(furan-2-yl)methanone
CID 66608048
(2R,3S,4R,5S)-2-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-5-(hydroxymethyl)oxolane-3,4-diol
CID 124930871
(3R,4R,5R)-2-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-5-(hydroxymethyl)oxolane-3,4-diol
CID 68791478

Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-bromo-4-chloro-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyindol-1-yl]phenyl]ethanone?
The IUPAC name of 1-[2-[5-bromo-4-chloro-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyindol-1-yl]phenyl]ethanone (CID 66608150) is 1-[2-[5-bromo-4-chloro-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyindol-1-yl]phenyl]ethanone.
What is the SMILES notation for 1-[2-[5-bromo-4-chloro-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyindol-1-yl]phenyl]ethanone?
The canonical SMILES for 1-[2-[5-bromo-4-chloro-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyindol-1-yl]phenyl]ethanone is CC(=O)c1ccccc1-n1cc(O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c2c(Cl)c(Br)ccc21.
What is the InChIKey of 1-[2-[5-bromo-4-chloro-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyindol-1-yl]phenyl]ethanone?
The InChIKey is DCFGRJXCLJNURK-UGTAXJHQSA-N. The full InChI is InChI=1S/C22H21BrClNO7/c1-10(27)11-4-2-3-5-13(11)25-8-15(17-14(25)7-6-12(23)18(17)24)31-22-21(30)20(29)19(28)16(9-26)32-22/h2-8,16,19-22,26,28-30H,9H2,1H3/t16-,19+,20+,21-,22+/m1/s1.
What are the key properties of 1-[2-[5-bromo-4-chloro-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyindol-1-yl]phenyl]ethanone?
1-[2-[5-bromo-4-chloro-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyindol-1-yl]phenyl]ethanone has a molecular weight of 526.77 g/mol, XLogP of 2.43, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[5-bromo-4-chloro-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyindol-1-yl]phenyl]ethanone is sourced from PubChem (CID 66608150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).