(3S,4R,6S)-6-[(5-bromo-6-chloro-1H-indol-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylate;cyclohexylazanium

C20H26BrClN2O7 — CID 24801968

IUPAC(3S,4R,6S)-6-[(5-bromo-6-chloro-1H-indol-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylate;cyclohexylazanium
SMILESO=C([O-])C1O[C@@H](Oc2c[nH]c3cc(Cl)c(Br)cc23)C(O)[C@H](O)[C@@H]1O.[NH3+]C1CCCCC1
InChIInChI=1S/C14H13BrClNO7.C6H13N/c15-5-1-4-7(2-6(5)16)17-3-8(4)23-14-11(20)9(18)10(19)12(24-14)13(21)22;7-6-4-2-1-3-5-6/h1-3,9-12,14,17-20H,(H,21,22);6H,1-5,7H2/t9-,10+,11?,12?,14-;/m1./s1
InChIKeyHGZDFBMYVMPFHR-OBDHENPMSA-N
MW521.79 g/mol
LogP0.08
Rot. Bonds3

About (3S,4R,6S)-6-[(5-bromo-6-chloro-1H-indol-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylate;cyclohexylazanium

(3S,4R,6S)-6-[(5-bromo-6-chloro-1H-indol-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylate;cyclohexylazanium (PubChem CID 24801968) has the molecular formula C20H26BrClN2O7 and a molecular weight of 521.79 g/mol. Its IUPAC name is (3S,4R,6S)-6-[(5-bromo-6-chloro-1H-indol-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylate;cyclohexylazanium.

Molecular Properties

Compound Name(3S,4R,6S)-6-[(5-bromo-6-chloro-1H-indol-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylate;cyclohexylazanium
PubChem CID24801968
Molecular FormulaC20H26BrClN2O7
Molecular Weight521.79 g/mol
Exact Mass520.06
IUPAC Name(3S,4R,6S)-6-[(5-bromo-6-chloro-1H-indol-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylate;cyclohexylazanium
SMILESO=C([O-])C1O[C@@H](Oc2c[nH]c3cc(Cl)c(Br)cc23)C(O)[C@H](O)[C@@H]1O.[NH3+]C1CCCCC1
InChIInChI=1S/C14H13BrClNO7.C6H13N/c15-5-1-4-7(2-6(5)16)17-3-8(4)23-14-11(20)9(18)10(19)12(24-14)13(21)22;7-6-4-2-1-3-5-6/h1-3,9-12,14,17-20H,(H,21,22);6H,1-5,7H2/t9-,10+,11?,12?,14-;/m1./s1
InChIKeyHGZDFBMYVMPFHR-OBDHENPMSA-N
XLogP0.08
TPSA162.71 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.79
LogP ≤ 50.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

(2S,3S,4S,5R,6S)-6-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylate;cyclohexylazanium
CID 42609655
(2S,3S,4S,5R,6S)-6-[(5-bromo-6-chloro-1H-indol-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 2733775
2-[(5-bromo-6-chloro-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 4131401
(2S,3R,4S,5R)-2-[(5-bromo-6-chloro-1H-indol-3-yl)oxy]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10156539
(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-[(5-bromo-6-chloro-1H-indol-3-yl)oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 12001597
(2S,3S,4S,5R,6R)-6-[(5-bromo-1H-indol-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 95566279
(3S,6S)-6-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 67960786
6-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 4156542
cyclohexanamine;3,4,5-trihydroxy-6-(3-hydroxynaphthalen-2-yl)oxyoxane-2-carboxylate
CID 160928047
bis(5-bromo-6-chloro-1H-indol-3-yl) sulfate
CID 19432323
(2S,3S,4R,5R)-5-acetamido-2-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-4-hydroxy-3-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate;cyclohexylazanium
CID 132774703
3,4,5-trihydroxy-6-(3-hydroxynaphthalen-2-yl)oxyoxane-2-carboxylate
CID 140742773

Frequently Asked Questions

What is the IUPAC name of (3S,4R,6S)-6-[(5-bromo-6-chloro-1H-indol-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylate;cyclohexylazanium?
The IUPAC name of (3S,4R,6S)-6-[(5-bromo-6-chloro-1H-indol-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylate;cyclohexylazanium (CID 24801968) is (3S,4R,6S)-6-[(5-bromo-6-chloro-1H-indol-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylate;cyclohexylazanium.
What is the SMILES notation for (3S,4R,6S)-6-[(5-bromo-6-chloro-1H-indol-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylate;cyclohexylazanium?
The canonical SMILES for (3S,4R,6S)-6-[(5-bromo-6-chloro-1H-indol-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylate;cyclohexylazanium is O=C([O-])C1O[C@@H](Oc2c[nH]c3cc(Cl)c(Br)cc23)C(O)[C@H](O)[C@@H]1O.[NH3+]C1CCCCC1.
What is the InChIKey of (3S,4R,6S)-6-[(5-bromo-6-chloro-1H-indol-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylate;cyclohexylazanium?
The InChIKey is HGZDFBMYVMPFHR-OBDHENPMSA-N. The full InChI is InChI=1S/C14H13BrClNO7.C6H13N/c15-5-1-4-7(2-6(5)16)17-3-8(4)23-14-11(20)9(18)10(19)12(24-14)13(21)22;7-6-4-2-1-3-5-6/h1-3,9-12,14,17-20H,(H,21,22);6H,1-5,7H2/t9-,10+,11?,12?,14-;/m1./s1.
What are the key properties of (3S,4R,6S)-6-[(5-bromo-6-chloro-1H-indol-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylate;cyclohexylazanium?
(3S,4R,6S)-6-[(5-bromo-6-chloro-1H-indol-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylate;cyclohexylazanium has a molecular weight of 521.79 g/mol, XLogP of 0.08, 3 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,6S)-6-[(5-bromo-6-chloro-1H-indol-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylate;cyclohexylazanium is sourced from PubChem (CID 24801968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).