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

C20H21ClN2O8 — CID 70933937

IUPAC(2R,4S,5S)-2-[2-chloro-4-(5-nitro-2,3-dihydroindol-1-yl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESO=[N+]([O-])c1ccc2c(c1)CCN2c1ccc(O[C@H]2OC(CO)[C@@H](O)[C@H](O)C2O)c(Cl)c1
InChIInChI=1S/C20H21ClN2O8/c21-13-8-11(22-6-5-10-7-12(23(28)29)1-3-14(10)22)2-4-15(13)30-20-19(27)18(26)17(25)16(9-24)31-20/h1-4,7-8,16-20,24-27H,5-6,9H2/t16?,17-,18+,19?,20+/m1/s1
InChIKeyKHYNEPHVUCNPRU-WTJXOVOXSA-N
MW452.85 g/mol
LogP1.12
Rot. Bonds5

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

(2R,4S,5S)-2-[2-chloro-4-(5-nitro-2,3-dihydroindol-1-yl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 70933937) has the molecular formula C20H21ClN2O8 and a molecular weight of 452.85 g/mol. Its IUPAC name is (2R,4S,5S)-2-[2-chloro-4-(5-nitro-2,3-dihydroindol-1-yl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,4S,5S)-2-[2-chloro-4-(5-nitro-2,3-dihydroindol-1-yl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID70933937
Molecular FormulaC20H21ClN2O8
Molecular Weight452.85 g/mol
Exact Mass452.10
IUPAC Name(2R,4S,5S)-2-[2-chloro-4-(5-nitro-2,3-dihydroindol-1-yl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESO=[N+]([O-])c1ccc2c(c1)CCN2c1ccc(O[C@H]2OC(CO)[C@@H](O)[C@H](O)C2O)c(Cl)c1
InChIInChI=1S/C20H21ClN2O8/c21-13-8-11(22-6-5-10-7-12(23(28)29)1-3-14(10)22)2-4-15(13)30-20-19(27)18(26)17(25)16(9-24)31-20/h1-4,7-8,16-20,24-27H,5-6,9H2/t16?,17-,18+,19?,20+/m1/s1
InChIKeyKHYNEPHVUCNPRU-WTJXOVOXSA-N
XLogP1.12
TPSA145.76 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.85
LogP ≤ 51.12
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,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
(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
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
(2R,3R,4S,5S,6R)-2-[2-(dichloromethyl)-4-nitrophenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10000059
(2S,3R,4S,5S,6R)-2-(2-fluoro-4-nitrophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 53308502
(2S,3R,4R,5S)-2-(2,4-dinitrophenoxy)-5-(hydroxymethyl)oxolane-3,4-diol
CID 14161009
(2R,3R,4R,5R)-5-azido-6-(2-chloro-4-nitrophenoxy)-2-(hydroxymethyl)oxane-3,4-diol
CID 126673257
(2S,3R,4S,5S,6R)-2-(2,6-dichloro-4-nitrophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 18651653
(2S,3R,4S,5S,6R)-2-(4-amino-2-chlorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70377956
(3S,4S,6R)-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxane-3,4,5-triol
CID 70933922

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5S)-2-[2-chloro-4-(5-nitro-2,3-dihydroindol-1-yl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,4S,5S)-2-[2-chloro-4-(5-nitro-2,3-dihydroindol-1-yl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 70933937) is (2R,4S,5S)-2-[2-chloro-4-(5-nitro-2,3-dihydroindol-1-yl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,4S,5S)-2-[2-chloro-4-(5-nitro-2,3-dihydroindol-1-yl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,4S,5S)-2-[2-chloro-4-(5-nitro-2,3-dihydroindol-1-yl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is O=[N+]([O-])c1ccc2c(c1)CCN2c1ccc(O[C@H]2OC(CO)[C@@H](O)[C@H](O)C2O)c(Cl)c1.
What is the InChIKey of (2R,4S,5S)-2-[2-chloro-4-(5-nitro-2,3-dihydroindol-1-yl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is KHYNEPHVUCNPRU-WTJXOVOXSA-N. The full InChI is InChI=1S/C20H21ClN2O8/c21-13-8-11(22-6-5-10-7-12(23(28)29)1-3-14(10)22)2-4-15(13)30-20-19(27)18(26)17(25)16(9-24)31-20/h1-4,7-8,16-20,24-27H,5-6,9H2/t16?,17-,18+,19?,20+/m1/s1.
What are the key properties of (2R,4S,5S)-2-[2-chloro-4-(5-nitro-2,3-dihydroindol-1-yl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,4S,5S)-2-[2-chloro-4-(5-nitro-2,3-dihydroindol-1-yl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 452.85 g/mol, XLogP of 1.12, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5S)-2-[2-chloro-4-(5-nitro-2,3-dihydroindol-1-yl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 70933937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).