(2R,3S,4S,5S,6R)-2-[2-chloro-4-(5-nitro-2,3-dihydroindol-1-yl)phenoxy]-6-[(1S)-1-hydroxyethyl]oxane-3,4,5-triol

C21H23ClN2O8 — CID 85471212

IUPAC(2R,3S,4S,5S,6R)-2-[2-chloro-4-(5-nitro-2,3-dihydroindol-1-yl)phenoxy]-6-[(1S)-1-hydroxyethyl]oxane-3,4,5-triol
SMILESC[C@H](O)[C@H]1O[C@H](Oc2ccc(N3CCc4cc([N+](=O)[O-])ccc43)cc2Cl)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C21H23ClN2O8/c1-10(25)20-18(27)17(26)19(28)21(32-20)31-16-5-3-12(9-14(16)22)23-7-6-11-8-13(24(29)30)2-4-15(11)23/h2-5,8-10,17-21,25-28H,6-7H2,1H3/t10-,17-,18-,19-,20+,21-/m0/s1
InChIKeyJENNKBXOOFPSDX-PLPLGYGLSA-N
MW466.87 g/mol
LogP1.51
Rot. Bonds5

About (2R,3S,4S,5S,6R)-2-[2-chloro-4-(5-nitro-2,3-dihydroindol-1-yl)phenoxy]-6-[(1S)-1-hydroxyethyl]oxane-3,4,5-triol

(2R,3S,4S,5S,6R)-2-[2-chloro-4-(5-nitro-2,3-dihydroindol-1-yl)phenoxy]-6-[(1S)-1-hydroxyethyl]oxane-3,4,5-triol (PubChem CID 85471212) has the molecular formula C21H23ClN2O8 and a molecular weight of 466.87 g/mol. Its IUPAC name is (2R,3S,4S,5S,6R)-2-[2-chloro-4-(5-nitro-2,3-dihydroindol-1-yl)phenoxy]-6-[(1S)-1-hydroxyethyl]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5S,6R)-2-[2-chloro-4-(5-nitro-2,3-dihydroindol-1-yl)phenoxy]-6-[(1S)-1-hydroxyethyl]oxane-3,4,5-triol
PubChem CID85471212
Molecular FormulaC21H23ClN2O8
Molecular Weight466.87 g/mol
Exact Mass466.11
IUPAC Name(2R,3S,4S,5S,6R)-2-[2-chloro-4-(5-nitro-2,3-dihydroindol-1-yl)phenoxy]-6-[(1S)-1-hydroxyethyl]oxane-3,4,5-triol
SMILESC[C@H](O)[C@H]1O[C@H](Oc2ccc(N3CCc4cc([N+](=O)[O-])ccc43)cc2Cl)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C21H23ClN2O8/c1-10(25)20-18(27)17(26)19(28)21(32-20)31-16-5-3-12(9-14(16)22)23-7-6-11-8-13(24(29)30)2-4-15(11)23/h2-5,8-10,17-21,25-28H,6-7H2,1H3/t10-,17-,18-,19-,20+,21-/m0/s1
InChIKeyJENNKBXOOFPSDX-PLPLGYGLSA-N
XLogP1.51
TPSA145.76 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.87
LogP ≤ 51.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R,4S,5S)-2-[2-chloro-4-(5-nitro-2,3-dihydroindol-1-yl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70933937
(2S,4S,5S)-2-(2-chloro-4-nitrophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71182093
(2S,3S,4R,5R,6S)-2-(2-chloro-4-nitrophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 56845468
(2S,3S,4S,5R,6S)-6-(2-chloro-4-nitrophenoxy)-3,4,5-trihydroxyoxane-2-carbothialdehyde
CID 89314408
2-[2-(2-chloro-4-nitrophenoxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71434031
(2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6S)-6-[(2R,3R,4R,5R,6S)-6-[(2R,3R,4R,5R,6S)-6-[(2R,3R,4R,5R,6S)-6-[(2R,3R,4R,5R,6S)-6-(2-chloro-4-nitrophenoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 24780669
(2S,3R,4R,5S)-2-[(1R)-1-hydroxyethyl]-5-[(2S,3R,4S,5S)-4-hydroxy-5-[(1R)-1-hydroxyethyl]-2-(4-nitrophenoxy)oxolan-3-yl]oxyoxolane-3,4-diol
CID 11597192
(2R,3R,4S,5S,6R)-2-[2-(dichloromethyl)-4-nitrophenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10000059
[(3S,5S,6S)-4-acetyloxy-3-(2-chloro-4-nitrophenoxy)-2,7-dioxabicyclo[4.2.0]octan-5-yl] acetate
CID 71182431
[(3R,5S,6S)-3,4,5-triacetyloxy-6-(2-chloro-4-nitrophenoxy)oxan-2-yl]methyl acetate
CID 71182446
(2S,3R,4S,5S,6R)-2-(2-fluoro-4-nitrophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 53308502
ethane;methyl 6-(2-formyl-4-nitrophenoxy)-3,4,5-trihydroxyoxane-2-carboxylate
CID 142554118

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5S,6R)-2-[2-chloro-4-(5-nitro-2,3-dihydroindol-1-yl)phenoxy]-6-[(1S)-1-hydroxyethyl]oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5S,6R)-2-[2-chloro-4-(5-nitro-2,3-dihydroindol-1-yl)phenoxy]-6-[(1S)-1-hydroxyethyl]oxane-3,4,5-triol (CID 85471212) is (2R,3S,4S,5S,6R)-2-[2-chloro-4-(5-nitro-2,3-dihydroindol-1-yl)phenoxy]-6-[(1S)-1-hydroxyethyl]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5S,6R)-2-[2-chloro-4-(5-nitro-2,3-dihydroindol-1-yl)phenoxy]-6-[(1S)-1-hydroxyethyl]oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5S,6R)-2-[2-chloro-4-(5-nitro-2,3-dihydroindol-1-yl)phenoxy]-6-[(1S)-1-hydroxyethyl]oxane-3,4,5-triol is C[C@H](O)[C@H]1O[C@H](Oc2ccc(N3CCc4cc([N+](=O)[O-])ccc43)cc2Cl)[C@@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4S,5S,6R)-2-[2-chloro-4-(5-nitro-2,3-dihydroindol-1-yl)phenoxy]-6-[(1S)-1-hydroxyethyl]oxane-3,4,5-triol?
The InChIKey is JENNKBXOOFPSDX-PLPLGYGLSA-N. The full InChI is InChI=1S/C21H23ClN2O8/c1-10(25)20-18(27)17(26)19(28)21(32-20)31-16-5-3-12(9-14(16)22)23-7-6-11-8-13(24(29)30)2-4-15(11)23/h2-5,8-10,17-21,25-28H,6-7H2,1H3/t10-,17-,18-,19-,20+,21-/m0/s1.
What are the key properties of (2R,3S,4S,5S,6R)-2-[2-chloro-4-(5-nitro-2,3-dihydroindol-1-yl)phenoxy]-6-[(1S)-1-hydroxyethyl]oxane-3,4,5-triol?
(2R,3S,4S,5S,6R)-2-[2-chloro-4-(5-nitro-2,3-dihydroindol-1-yl)phenoxy]-6-[(1S)-1-hydroxyethyl]oxane-3,4,5-triol has a molecular weight of 466.87 g/mol, XLogP of 1.51, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5S,6R)-2-[2-chloro-4-(5-nitro-2,3-dihydroindol-1-yl)phenoxy]-6-[(1S)-1-hydroxyethyl]oxane-3,4,5-triol is sourced from PubChem (CID 85471212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).