N-[(2S,4R,5S)-2-(1-acetyl-5-bromo-4-chloroindol-3-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

C18H20BrClN2O7 — CID 168830766

IUPACN-[(2S,4R,5S)-2-(1-acetyl-5-bromo-4-chloroindol-3-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILESCC(=O)NC1[C@H](Oc2cn(C(C)=O)c3ccc(Br)c(Cl)c23)OC(CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C18H20BrClN2O7/c1-7(24)21-15-17(27)16(26)12(6-23)29-18(15)28-11-5-22(8(2)25)10-4-3-9(19)14(20)13(10)11/h3-5,12,15-18,23,26-27H,6H2,1-2H3,(H,21,24)/t12?,15?,16-,17-,18-/m1/s1
InChIKeyAVRFXXKQISXRAK-BJLXFHLESA-N
MW491.72 g/mol
LogP1.04
Rot. Bonds4

About N-[(2S,4R,5S)-2-(1-acetyl-5-bromo-4-chloroindol-3-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

N-[(2S,4R,5S)-2-(1-acetyl-5-bromo-4-chloroindol-3-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide (PubChem CID 168830766) has the molecular formula C18H20BrClN2O7 and a molecular weight of 491.72 g/mol. Its IUPAC name is N-[(2S,4R,5S)-2-(1-acetyl-5-bromo-4-chloroindol-3-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,4R,5S)-2-(1-acetyl-5-bromo-4-chloroindol-3-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
PubChem CID168830766
Molecular FormulaC18H20BrClN2O7
Molecular Weight491.72 g/mol
Exact Mass490.01
IUPAC NameN-[(2S,4R,5S)-2-(1-acetyl-5-bromo-4-chloroindol-3-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILESCC(=O)NC1[C@H](Oc2cn(C(C)=O)c3ccc(Br)c(Cl)c23)OC(CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C18H20BrClN2O7/c1-7(24)21-15-17(27)16(26)12(6-23)29-18(15)28-11-5-22(8(2)25)10-4-3-9(19)14(20)13(10)11/h3-5,12,15-18,23,26-27H,6H2,1-2H3,(H,21,24)/t12?,15?,16-,17-,18-/m1/s1
InChIKeyAVRFXXKQISXRAK-BJLXFHLESA-N
XLogP1.04
TPSA130.25 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.72
LogP ≤ 51.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

N-[(2S,3R,4S,5S,6S)-2-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 26470564
(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-[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
N-[(2R,3R,4S,5S,6S)-2-(4-chlorophenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 11907266
N-[(2S,3S,4S,5S,6R)-2-(2-acetylphenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 124771237
N-[4,5-dihydroxy-6-(hydroxymethyl)-2-(2-methylphenoxy)oxan-3-yl]acetamide
CID 3126954
N-[(2S,3S,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methylphenoxy)oxan-3-yl]acetamide
CID 124762777
N-[(2S,3S,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenoxyoxan-3-yl]acetamide
CID 71717834
N-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenoxyoxan-3-yl]acetamide
CID 6988277
N-[(2S,3R,4R,5S,6R)-2-(2-aminophenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 67908567
N-[(2R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methoxyphenoxy)oxan-3-yl]acetamide
CID 70894255
N-[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methoxyphenoxy)oxan-3-yl]acetamide
CID 6542879

Frequently Asked Questions

What is the IUPAC name of N-[(2S,4R,5S)-2-(1-acetyl-5-bromo-4-chloroindol-3-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?
The IUPAC name of 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) is N-[(2S,4R,5S)-2-(1-acetyl-5-bromo-4-chloroindol-3-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide.
What is the SMILES notation for N-[(2S,4R,5S)-2-(1-acetyl-5-bromo-4-chloroindol-3-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?
The canonical SMILES for N-[(2S,4R,5S)-2-(1-acetyl-5-bromo-4-chloroindol-3-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide is CC(=O)NC1[C@H](Oc2cn(C(C)=O)c3ccc(Br)c(Cl)c23)OC(CO)[C@@H](O)[C@@H]1O.
What is the InChIKey of N-[(2S,4R,5S)-2-(1-acetyl-5-bromo-4-chloroindol-3-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?
The InChIKey is AVRFXXKQISXRAK-BJLXFHLESA-N. The full InChI is InChI=1S/C18H20BrClN2O7/c1-7(24)21-15-17(27)16(26)12(6-23)29-18(15)28-11-5-22(8(2)25)10-4-3-9(19)14(20)13(10)11/h3-5,12,15-18,23,26-27H,6H2,1-2H3,(H,21,24)/t12?,15?,16-,17-,18-/m1/s1.
What are the key properties of N-[(2S,4R,5S)-2-(1-acetyl-5-bromo-4-chloroindol-3-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?
N-[(2S,4R,5S)-2-(1-acetyl-5-bromo-4-chloroindol-3-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide has a molecular weight of 491.72 g/mol, XLogP of 1.04, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,4R,5S)-2-(1-acetyl-5-bromo-4-chloroindol-3-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide is sourced from PubChem (CID 168830766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).