(3R,4S,5R,6R)-2-[2-[(E)-[2-(2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxyethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C24H25N3O8 — CID 135544152

IUPAC(3R,4S,5R,6R)-2-[2-[(E)-[2-(2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxyethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1OC(OCCO/N=C2/C(c3c(O)[nH]c4ccccc34)=Nc3ccccc32)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C24H25N3O8/c28-11-16-20(29)21(30)22(31)24(35-16)33-9-10-34-27-18-13-6-2-4-8-15(13)25-19(18)17-12-5-1-3-7-14(12)26-23(17)32/h1-8,16,20-22,24,26,28-32H,9-11H2/b27-18+/t16-,20+,21+,22-,24?/m1/s1
InChIKeyRYUOAQSYRBKSLR-PNOJMAERSA-N
MW483.48 g/mol
LogP0.55
Rot. Bonds7

About (3R,4S,5R,6R)-2-[2-[(E)-[2-(2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxyethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(3R,4S,5R,6R)-2-[2-[(E)-[2-(2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxyethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 135544152) has the molecular formula C24H25N3O8 and a molecular weight of 483.48 g/mol. Its IUPAC name is (3R,4S,5R,6R)-2-[2-[(E)-[2-(2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxyethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(3R,4S,5R,6R)-2-[2-[(E)-[2-(2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxyethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID135544152
Molecular FormulaC24H25N3O8
Molecular Weight483.48 g/mol
Exact Mass483.16
IUPAC Name(3R,4S,5R,6R)-2-[2-[(E)-[2-(2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxyethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1OC(OCCO/N=C2/C(c3c(O)[nH]c4ccccc34)=Nc3ccccc32)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C24H25N3O8/c28-11-16-20(29)21(30)22(31)24(35-16)33-9-10-34-27-18-13-6-2-4-8-15(13)25-19(18)17-12-5-1-3-7-14(12)26-23(17)32/h1-8,16,20-22,24,26,28-32H,9-11H2/b27-18+/t16-,20+,21+,22-,24?/m1/s1
InChIKeyRYUOAQSYRBKSLR-PNOJMAERSA-N
XLogP0.55
TPSA169.35 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.48
LogP ≤ 50.55
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_imine_A(9)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R,6R)-2-[2-[(E)-[2-(2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxyethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (3R,4S,5R,6R)-2-[2-[(E)-[2-(2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxyethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 135544152) is (3R,4S,5R,6R)-2-[2-[(E)-[2-(2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxyethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (3R,4S,5R,6R)-2-[2-[(E)-[2-(2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxyethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (3R,4S,5R,6R)-2-[2-[(E)-[2-(2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxyethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is OC[C@H]1OC(OCCO/N=C2/C(c3c(O)[nH]c4ccccc34)=Nc3ccccc32)[C@H](O)[C@@H](O)[C@H]1O.
What is the InChIKey of (3R,4S,5R,6R)-2-[2-[(E)-[2-(2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxyethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is RYUOAQSYRBKSLR-PNOJMAERSA-N. The full InChI is InChI=1S/C24H25N3O8/c28-11-16-20(29)21(30)22(31)24(35-16)33-9-10-34-27-18-13-6-2-4-8-15(13)25-19(18)17-12-5-1-3-7-14(12)26-23(17)32/h1-8,16,20-22,24,26,28-32H,9-11H2/b27-18+/t16-,20+,21+,22-,24?/m1/s1.
What are the key properties of (3R,4S,5R,6R)-2-[2-[(E)-[2-(2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxyethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
(3R,4S,5R,6R)-2-[2-[(E)-[2-(2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxyethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 483.48 g/mol, XLogP of 0.55, 7 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R,6R)-2-[2-[(E)-[2-(2-hydroxy-1H-indol-3-yl)indol-3-ylidene]amino]oxyethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 135544152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).