[(1S,2R,3R,4R,5R,6S)-3-bromo-4-chloro-1,2,3,4,5,6-hexahydroxycyclohexyl] 1H-indol-3-yl hydrogen phosphate

C14H16BrClNO10P — CID 20652950

IUPAC[(1S,2R,3R,4R,5R,6S)-3-bromo-4-chloro-1,2,3,4,5,6-hexahydroxycyclohexyl] 1H-indol-3-yl hydrogen phosphate
SMILESO=P(O)(Oc1c[nH]c2ccccc12)O[C@]1(O)[C@@H](O)[C@@](O)(Br)[C@](O)(Cl)[C@H](O)[C@@H]1O
InChIInChI=1S/C14H16BrClNO10P/c15-13(22)11(20)12(21,9(18)10(19)14(13,16)23)27-28(24,25)26-8-5-17-7-4-2-1-3-6(7)8/h1-5,9-11,17-23H,(H,24,25)/t9-,10+,11+,12-,13-,14-/m0/s1
InChIKeyKJJFHQNEJLQZKP-KTEZLCCFSA-N
MW504.61 g/mol
LogP-0.54
Rot. Bonds4

About [(1S,2R,3R,4R,5R,6S)-3-bromo-4-chloro-1,2,3,4,5,6-hexahydroxycyclohexyl] 1H-indol-3-yl hydrogen phosphate

[(1S,2R,3R,4R,5R,6S)-3-bromo-4-chloro-1,2,3,4,5,6-hexahydroxycyclohexyl] 1H-indol-3-yl hydrogen phosphate (PubChem CID 20652950) has the molecular formula C14H16BrClNO10P and a molecular weight of 504.61 g/mol. Its IUPAC name is [(1S,2R,3R,4R,5R,6S)-3-bromo-4-chloro-1,2,3,4,5,6-hexahydroxycyclohexyl] 1H-indol-3-yl hydrogen phosphate.

Molecular Properties

Compound Name[(1S,2R,3R,4R,5R,6S)-3-bromo-4-chloro-1,2,3,4,5,6-hexahydroxycyclohexyl] 1H-indol-3-yl hydrogen phosphate
PubChem CID20652950
Molecular FormulaC14H16BrClNO10P
Molecular Weight504.61 g/mol
Exact Mass502.94
IUPAC Name[(1S,2R,3R,4R,5R,6S)-3-bromo-4-chloro-1,2,3,4,5,6-hexahydroxycyclohexyl] 1H-indol-3-yl hydrogen phosphate
SMILESO=P(O)(Oc1c[nH]c2ccccc12)O[C@]1(O)[C@@H](O)[C@@](O)(Br)[C@](O)(Cl)[C@H](O)[C@@H]1O
InChIInChI=1S/C14H16BrClNO10P/c15-13(22)11(20)12(21,9(18)10(19)14(13,16)23)27-28(24,25)26-8-5-17-7-4-2-1-3-6(7)8/h1-5,9-11,17-23H,(H,24,25)/t9-,10+,11+,12-,13-,14-/m0/s1
InChIKeyKJJFHQNEJLQZKP-KTEZLCCFSA-N
XLogP-0.54
TPSA192.93 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.61
LogP ≤ 5-0.54
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(1S,2R,3R,4R,5R,6S)-3-bromo-4-chloro-1,2,3,4,5,6-hexahydroxycyclohexyl] 1H-indol-3-yl hydrogen phosphate with MolForge

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Related Compounds

[(1S,2S,3R,4R,5S,6R)-3-chloro-1,2,3,4,5,6-hexahydroxy-5-(1H-indol-3-yl)cyclohexyl]phosphonic acid
CID 174748431
disodium;1H-indol-3-yl [1H-indol-3-yloxy(oxido)phosphoryl] phosphate
CID 16666794
(6-chloro-1H-indol-3-yl) [(6-chloro-1H-indol-3-yl)oxy-hydroxyphosphoryl] hydrogen phosphate
CID 16666842
3-(bromomethoxy)-1H-quinolin-4-one
CID 156738403
1H-indol-3-ol;[(2S,3S,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl] dihydrogen phosphate
CID 68719975
CID 174586583
CID 174586583
disodium;hydrogen phosphate;1H-indol-3-ol
CID 67341741
1H-indol-3-yloxymethanol
CID 169101748
1H-indol-3-yl 1H-indole-3-carboxylate
CID 90824534
1H-indol-3-yloxy hydrogen sulfate
CID 141479579
3-methylperoxy-1H-indole
CID 21122990
methyl 2-bromo-3-(1H-indol-3-yl)propanoate
CID 82627645

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3R,4R,5R,6S)-3-bromo-4-chloro-1,2,3,4,5,6-hexahydroxycyclohexyl] 1H-indol-3-yl hydrogen phosphate?
The IUPAC name of [(1S,2R,3R,4R,5R,6S)-3-bromo-4-chloro-1,2,3,4,5,6-hexahydroxycyclohexyl] 1H-indol-3-yl hydrogen phosphate (CID 20652950) is [(1S,2R,3R,4R,5R,6S)-3-bromo-4-chloro-1,2,3,4,5,6-hexahydroxycyclohexyl] 1H-indol-3-yl hydrogen phosphate.
What is the SMILES notation for [(1S,2R,3R,4R,5R,6S)-3-bromo-4-chloro-1,2,3,4,5,6-hexahydroxycyclohexyl] 1H-indol-3-yl hydrogen phosphate?
The canonical SMILES for [(1S,2R,3R,4R,5R,6S)-3-bromo-4-chloro-1,2,3,4,5,6-hexahydroxycyclohexyl] 1H-indol-3-yl hydrogen phosphate is O=P(O)(Oc1c[nH]c2ccccc12)O[C@]1(O)[C@@H](O)[C@@](O)(Br)[C@](O)(Cl)[C@H](O)[C@@H]1O.
What is the InChIKey of [(1S,2R,3R,4R,5R,6S)-3-bromo-4-chloro-1,2,3,4,5,6-hexahydroxycyclohexyl] 1H-indol-3-yl hydrogen phosphate?
The InChIKey is KJJFHQNEJLQZKP-KTEZLCCFSA-N. The full InChI is InChI=1S/C14H16BrClNO10P/c15-13(22)11(20)12(21,9(18)10(19)14(13,16)23)27-28(24,25)26-8-5-17-7-4-2-1-3-6(7)8/h1-5,9-11,17-23H,(H,24,25)/t9-,10+,11+,12-,13-,14-/m0/s1.
What are the key properties of [(1S,2R,3R,4R,5R,6S)-3-bromo-4-chloro-1,2,3,4,5,6-hexahydroxycyclohexyl] 1H-indol-3-yl hydrogen phosphate?
[(1S,2R,3R,4R,5R,6S)-3-bromo-4-chloro-1,2,3,4,5,6-hexahydroxycyclohexyl] 1H-indol-3-yl hydrogen phosphate has a molecular weight of 504.61 g/mol, XLogP of -0.54, 4 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3R,4R,5R,6S)-3-bromo-4-chloro-1,2,3,4,5,6-hexahydroxycyclohexyl] 1H-indol-3-yl hydrogen phosphate is sourced from PubChem (CID 20652950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).