[(1S,2S,3R,4R,5S,6R)-3-chloro-1,2,3,4,5,6-hexahydroxy-5-(1H-indol-3-yl)cyclohexyl]phosphonic acid

C14H17ClNO9P — CID 174748431

IUPAC[(1S,2S,3R,4R,5S,6R)-3-chloro-1,2,3,4,5,6-hexahydroxy-5-(1H-indol-3-yl)cyclohexyl]phosphonic acid
SMILESO=P(O)(O)[C@]1(O)[C@H](O)[C@](O)(Cl)[C@H](O)[C@](O)(c2c[nH]c3ccccc23)[C@H]1O
InChIInChI=1S/C14H17ClNO9P/c15-13(21)9(17)12(20,7-5-16-8-4-2-1-3-6(7)8)10(18)14(22,11(13)19)26(23,24)25/h1-5,9-11,16-22H,(H2,23,24,25)/t9-,10-,11-,12-,13+,14+/m1/s1
InChIKeyKZCPZAPPOUMANF-KJKVDNPUSA-N
MW409.72 g/mol
LogP-1.75
Rot. Bonds2

About [(1S,2S,3R,4R,5S,6R)-3-chloro-1,2,3,4,5,6-hexahydroxy-5-(1H-indol-3-yl)cyclohexyl]phosphonic acid

[(1S,2S,3R,4R,5S,6R)-3-chloro-1,2,3,4,5,6-hexahydroxy-5-(1H-indol-3-yl)cyclohexyl]phosphonic acid (PubChem CID 174748431) has the molecular formula C14H17ClNO9P and a molecular weight of 409.72 g/mol. Its IUPAC name is [(1S,2S,3R,4R,5S,6R)-3-chloro-1,2,3,4,5,6-hexahydroxy-5-(1H-indol-3-yl)cyclohexyl]phosphonic acid.

Molecular Properties

Compound Name[(1S,2S,3R,4R,5S,6R)-3-chloro-1,2,3,4,5,6-hexahydroxy-5-(1H-indol-3-yl)cyclohexyl]phosphonic acid
PubChem CID174748431
Molecular FormulaC14H17ClNO9P
Molecular Weight409.72 g/mol
Exact Mass409.03
IUPAC Name[(1S,2S,3R,4R,5S,6R)-3-chloro-1,2,3,4,5,6-hexahydroxy-5-(1H-indol-3-yl)cyclohexyl]phosphonic acid
SMILESO=P(O)(O)[C@]1(O)[C@H](O)[C@](O)(Cl)[C@H](O)[C@](O)(c2c[nH]c3ccccc23)[C@H]1O
InChIInChI=1S/C14H17ClNO9P/c15-13(21)9(17)12(20,7-5-16-8-4-2-1-3-6(7)8)10(18)14(22,11(13)19)26(23,24)25/h1-5,9-11,16-22H,(H2,23,24,25)/t9-,10-,11-,12-,13+,14+/m1/s1
InChIKeyKZCPZAPPOUMANF-KJKVDNPUSA-N
XLogP-1.75
TPSA194.70 Ų
H-Bond Donors9
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.72
LogP ≤ 5-1.75
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(1S,2S,3R,4R,5S,6R)-3-chloro-1,2,3,4,5,6-hexahydroxy-5-(1H-indol-3-yl)cyclohexyl]phosphonic acid with MolForge

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Related Compounds

[(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
(2S,3R,4S,5S,6S)-6-[chloro(hydroxy)methyl]-4-(1H-indol-3-yl)oxane-2,3,4,5-tetrol
CID 57265409
(2S,3R,4R,5R,6R)-5-chloro-6-(hydroxymethyl)-4-(1H-indol-3-yl)oxane-2,3,4,5-tetrol
CID 57166169
disodium;hydrogen phosphate;1H-indol-3-ol
CID 67341741
(3S)-3-hydroxy-3-(1H-indol-3-yl)-1H-indol-2-one
CID 757506
3-(benzenesulfonyl)-3-(1H-indol-3-yl)oxiran-2-ol
CID 130275153
1H-indol-3-ol;[(2S,3S,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl] dihydrogen phosphate
CID 68719975
N-[[1-(1H-indol-3-yl)cyclopropyl]methyl]benzamide
CID 113084670
cyclohexyl (2S,3R,4R,5R,6R)-5-bromo-4-chloro-3,4,5,6-tetrahydroxy-3-(1H-indol-3-yl)oxane-2-carboxylate
CID 166757391
N-(4,4-difluorocyclohexyl)-1H-indole-3-carboxamide
CID 121021872
azane;cyclohexyl (2S,3R,4R,5R,6R)-5-bromo-4-chloro-3,4,5,6-tetrahydroxy-3-(1H-indol-3-yl)oxane-2-carboxylate
CID 166757390
(2S)-2-(1H-indol-3-yl)pyrrolidine-2-carboxylic acid
CID 67713185

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,4R,5S,6R)-3-chloro-1,2,3,4,5,6-hexahydroxy-5-(1H-indol-3-yl)cyclohexyl]phosphonic acid?
The IUPAC name of [(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) is [(1S,2S,3R,4R,5S,6R)-3-chloro-1,2,3,4,5,6-hexahydroxy-5-(1H-indol-3-yl)cyclohexyl]phosphonic acid.
What is the SMILES notation for [(1S,2S,3R,4R,5S,6R)-3-chloro-1,2,3,4,5,6-hexahydroxy-5-(1H-indol-3-yl)cyclohexyl]phosphonic acid?
The canonical SMILES for [(1S,2S,3R,4R,5S,6R)-3-chloro-1,2,3,4,5,6-hexahydroxy-5-(1H-indol-3-yl)cyclohexyl]phosphonic acid is O=P(O)(O)[C@]1(O)[C@H](O)[C@](O)(Cl)[C@H](O)[C@](O)(c2c[nH]c3ccccc23)[C@H]1O.
What is the InChIKey of [(1S,2S,3R,4R,5S,6R)-3-chloro-1,2,3,4,5,6-hexahydroxy-5-(1H-indol-3-yl)cyclohexyl]phosphonic acid?
The InChIKey is KZCPZAPPOUMANF-KJKVDNPUSA-N. The full InChI is InChI=1S/C14H17ClNO9P/c15-13(21)9(17)12(20,7-5-16-8-4-2-1-3-6(7)8)10(18)14(22,11(13)19)26(23,24)25/h1-5,9-11,16-22H,(H2,23,24,25)/t9-,10-,11-,12-,13+,14+/m1/s1.
What are the key properties of [(1S,2S,3R,4R,5S,6R)-3-chloro-1,2,3,4,5,6-hexahydroxy-5-(1H-indol-3-yl)cyclohexyl]phosphonic acid?
[(1S,2S,3R,4R,5S,6R)-3-chloro-1,2,3,4,5,6-hexahydroxy-5-(1H-indol-3-yl)cyclohexyl]phosphonic acid has a molecular weight of 409.72 g/mol, XLogP of -1.75, 2 rotatable bonds, 9 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3R,4R,5S,6R)-3-chloro-1,2,3,4,5,6-hexahydroxy-5-(1H-indol-3-yl)cyclohexyl]phosphonic acid is sourced from PubChem (CID 174748431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).