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

C22H23NO7 — CID 66607407

IUPAC1-[2-[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)c2ccccc21
InChIInChI=1S/C22H23NO7/c1-12(25)13-6-2-4-8-15(13)23-10-17(14-7-3-5-9-16(14)23)29-22-21(28)20(27)19(26)18(11-24)30-22/h2-10,18-22,24,26-28H,11H2,1H3/t18-,19+,20+,21-,22+/m1/s1
InChIKeyAZOJJTVWZRALPP-CTWRKMMKSA-N
MW413.43 g/mol
LogP1.01
Rot. Bonds5

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

1-[2-[3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyindol-1-yl]phenyl]ethanone (PubChem CID 66607407) has the molecular formula C22H23NO7 and a molecular weight of 413.43 g/mol. Its IUPAC name is 1-[2-[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-[3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyindol-1-yl]phenyl]ethanone
PubChem CID66607407
Molecular FormulaC22H23NO7
Molecular Weight413.43 g/mol
Exact Mass413.15
IUPAC Name1-[2-[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)c2ccccc21
InChIInChI=1S/C22H23NO7/c1-12(25)13-6-2-4-8-15(13)23-10-17(14-7-3-5-9-16(14)23)29-22-21(28)20(27)19(26)18(11-24)30-22/h2-10,18-22,24,26-28H,11H2,1H3/t18-,19+,20+,21-,22+/m1/s1
InChIKeyAZOJJTVWZRALPP-CTWRKMMKSA-N
XLogP1.01
TPSA121.38 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 51.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

1-[3-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyindol-1-yl]ethanone
CID 154018567
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
[4-methoxy-2-[3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyindol-1-yl]phenyl]-phenylmethanone
CID 68628987
1-[2-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone
CID 93286315
[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
[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
1-[4-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone
CID 78171443
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol
CID 91598575
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[2-(hydroxymethyl)phenoxy]oxane-3,4,5-triol
CID 21252322
[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
2-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetic acid
CID 10979933
1-[3-(3-methylbut-2-enyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone
CID 85134319

Frequently Asked Questions

What is the IUPAC name of 1-[2-[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-[3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyindol-1-yl]phenyl]ethanone (CID 66607407) is 1-[2-[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-[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-[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)c2ccccc21.
What is the InChIKey of 1-[2-[3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyindol-1-yl]phenyl]ethanone?
The InChIKey is AZOJJTVWZRALPP-CTWRKMMKSA-N. The full InChI is InChI=1S/C22H23NO7/c1-12(25)13-6-2-4-8-15(13)23-10-17(14-7-3-5-9-16(14)23)29-22-21(28)20(27)19(26)18(11-24)30-22/h2-10,18-22,24,26-28H,11H2,1H3/t18-,19+,20+,21-,22+/m1/s1.
What are the key properties of 1-[2-[3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyindol-1-yl]phenyl]ethanone?
1-[2-[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 413.43 g/mol, XLogP of 1.01, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[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 66607407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).