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

C14H16BrClNO10P — CID 174758469

IUPAC(5-bromo-4-chloro-1H-indol-3-yl) [(2R,3S,5R,6R)-1,2,3,4,5,6-hexahydroxycyclohexyl] hydrogen phosphate
SMILESO=P(O)(Oc1c[nH]c2ccc(Br)c(Cl)c12)OC1(O)[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O
InChIInChI=1S/C14H16BrClNO10P/c15-4-1-2-5-7(8(4)16)6(3-17-5)26-28(24,25)27-14(23)12(21)10(19)9(18)11(20)13(14)22/h1-3,9-13,17-23H,(H,24,25)/t9?,10-,11+,12-,13-,14?/m1/s1
InChIKeyISYFKEDSPRLHNH-BWXUFHDPSA-N
MW504.61 g/mol
LogP-0.41
Rot. Bonds4

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

(5-bromo-4-chloro-1H-indol-3-yl) [(2R,3S,5R,6R)-1,2,3,4,5,6-hexahydroxycyclohexyl] hydrogen phosphate (PubChem CID 174758469) has the molecular formula C14H16BrClNO10P and a molecular weight of 504.61 g/mol. Its IUPAC name is (5-bromo-4-chloro-1H-indol-3-yl) [(2R,3S,5R,6R)-1,2,3,4,5,6-hexahydroxycyclohexyl] hydrogen phosphate.

Molecular Properties

Compound Name(5-bromo-4-chloro-1H-indol-3-yl) [(2R,3S,5R,6R)-1,2,3,4,5,6-hexahydroxycyclohexyl] hydrogen phosphate
PubChem CID174758469
Molecular FormulaC14H16BrClNO10P
Molecular Weight504.61 g/mol
Exact Mass502.94
IUPAC Name(5-bromo-4-chloro-1H-indol-3-yl) [(2R,3S,5R,6R)-1,2,3,4,5,6-hexahydroxycyclohexyl] hydrogen phosphate
SMILESO=P(O)(Oc1c[nH]c2ccc(Br)c(Cl)c12)OC1(O)[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O
InChIInChI=1S/C14H16BrClNO10P/c15-4-1-2-5-7(8(4)16)6(3-17-5)26-28(24,25)27-14(23)12(21)10(19)9(18)11(20)13(14)22/h1-3,9-13,17-23H,(H,24,25)/t9?,10-,11+,12-,13-,14?/m1/s1
InChIKeyISYFKEDSPRLHNH-BWXUFHDPSA-N
XLogP-0.41
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 ≤ 5-0.41
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

azane;(5-bromo-4-chloro-1H-indol-3-yl) [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate
CID 90471036
[(2S,3S,5R,6S)-1-(5-bromo-4-chloro-1H-indol-3-yl)-2,3,4,5,6-pentahydroxycyclohexyl] dihydrogen phosphate
CID 67541642
(4-aminophenyl)methyl (5-bromo-4-chloro-1H-indol-3-yl) hydrogen phosphate
CID 11453249
(5-bromo-4-chloro-1H-indol-3-yl) hydrogen phosphate;(4-methylphenyl)azanium
CID 24801987
(5-bromo-4-chloro-1H-indol-3-yl) dihydrogen phosphate;4-methylbenzamide
CID 175471413
(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
(2R,3R,4R,5R)-2-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]oxane-3,4,5-triol
CID 26470689
(2S,4R,5R)-2-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-6-methyloxane-3,4,5-triol
CID 24801958
(2R,3R,4R,5S,6S)-2-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 51403940
(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

Frequently Asked Questions

What is the IUPAC name of (5-bromo-4-chloro-1H-indol-3-yl) [(2R,3S,5R,6R)-1,2,3,4,5,6-hexahydroxycyclohexyl] hydrogen phosphate?
The IUPAC name of (5-bromo-4-chloro-1H-indol-3-yl) [(2R,3S,5R,6R)-1,2,3,4,5,6-hexahydroxycyclohexyl] hydrogen phosphate (CID 174758469) is (5-bromo-4-chloro-1H-indol-3-yl) [(2R,3S,5R,6R)-1,2,3,4,5,6-hexahydroxycyclohexyl] hydrogen phosphate.
What is the SMILES notation for (5-bromo-4-chloro-1H-indol-3-yl) [(2R,3S,5R,6R)-1,2,3,4,5,6-hexahydroxycyclohexyl] hydrogen phosphate?
The canonical SMILES for (5-bromo-4-chloro-1H-indol-3-yl) [(2R,3S,5R,6R)-1,2,3,4,5,6-hexahydroxycyclohexyl] hydrogen phosphate is O=P(O)(Oc1c[nH]c2ccc(Br)c(Cl)c12)OC1(O)[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O.
What is the InChIKey of (5-bromo-4-chloro-1H-indol-3-yl) [(2R,3S,5R,6R)-1,2,3,4,5,6-hexahydroxycyclohexyl] hydrogen phosphate?
The InChIKey is ISYFKEDSPRLHNH-BWXUFHDPSA-N. The full InChI is InChI=1S/C14H16BrClNO10P/c15-4-1-2-5-7(8(4)16)6(3-17-5)26-28(24,25)27-14(23)12(21)10(19)9(18)11(20)13(14)22/h1-3,9-13,17-23H,(H,24,25)/t9?,10-,11+,12-,13-,14?/m1/s1.
What are the key properties of (5-bromo-4-chloro-1H-indol-3-yl) [(2R,3S,5R,6R)-1,2,3,4,5,6-hexahydroxycyclohexyl] hydrogen phosphate?
(5-bromo-4-chloro-1H-indol-3-yl) [(2R,3S,5R,6R)-1,2,3,4,5,6-hexahydroxycyclohexyl] hydrogen phosphate has a molecular weight of 504.61 g/mol, XLogP of -0.41, 4 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-4-chloro-1H-indol-3-yl) [(2R,3S,5R,6R)-1,2,3,4,5,6-hexahydroxycyclohexyl] hydrogen phosphate is sourced from PubChem (CID 174758469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).