(3S)-2-(hydroxymethyl)-6-[2-[5-(1H-indol-6-yl)-1H-indazol-7-yl]ethynyl]oxane-3,4,5-triol

C23H21N3O5 — CID 166797451

IUPAC(3S)-2-(hydroxymethyl)-6-[2-[5-(1H-indol-6-yl)-1H-indazol-7-yl]ethynyl]oxane-3,4,5-triol
SMILESOCC1OC(C#Cc2cc(-c3ccc4cc[nH]c4c3)cc3cn[nH]c23)C(O)C(O)[C@@H]1O
InChIInChI=1S/C23H21N3O5/c27-11-19-22(29)23(30)21(28)18(31-19)4-3-14-7-15(8-16-10-25-26-20(14)16)13-2-1-12-5-6-24-17(12)9-13/h1-2,5-10,18-19,21-24,27-30H,11H2,(H,25,26)/t18?,19?,21?,22-,23?/m1/s1
InChIKeyNRLDRCGSQXLEOA-YDNPFFLPSA-N
MW419.44 g/mol
LogP0.91
Rot. Bonds2

About (3S)-2-(hydroxymethyl)-6-[2-[5-(1H-indol-6-yl)-1H-indazol-7-yl]ethynyl]oxane-3,4,5-triol

(3S)-2-(hydroxymethyl)-6-[2-[5-(1H-indol-6-yl)-1H-indazol-7-yl]ethynyl]oxane-3,4,5-triol (PubChem CID 166797451) has the molecular formula C23H21N3O5 and a molecular weight of 419.44 g/mol. Its IUPAC name is (3S)-2-(hydroxymethyl)-6-[2-[5-(1H-indol-6-yl)-1H-indazol-7-yl]ethynyl]oxane-3,4,5-triol.

Molecular Properties

Compound Name(3S)-2-(hydroxymethyl)-6-[2-[5-(1H-indol-6-yl)-1H-indazol-7-yl]ethynyl]oxane-3,4,5-triol
PubChem CID166797451
Molecular FormulaC23H21N3O5
Molecular Weight419.44 g/mol
Exact Mass419.15
IUPAC Name(3S)-2-(hydroxymethyl)-6-[2-[5-(1H-indol-6-yl)-1H-indazol-7-yl]ethynyl]oxane-3,4,5-triol
SMILESOCC1OC(C#Cc2cc(-c3ccc4cc[nH]c4c3)cc3cn[nH]c23)C(O)C(O)[C@@H]1O
InChIInChI=1S/C23H21N3O5/c27-11-19-22(29)23(30)21(28)18(31-19)4-3-14-7-15(8-16-10-25-26-20(14)16)13-2-1-12-5-6-24-17(12)9-13/h1-2,5-10,18-19,21-24,27-30H,11H2,(H,25,26)/t18?,19?,21?,22-,23?/m1/s1
InChIKeyNRLDRCGSQXLEOA-YDNPFFLPSA-N
XLogP0.91
TPSA134.62 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.44
LogP ≤ 50.91
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-(hydroxymethyl)-6-[2-[5-(1H-indol-6-yl)-1H-indazol-7-yl]ethynyl]oxane-3,4,5-triol?
The IUPAC name of (3S)-2-(hydroxymethyl)-6-[2-[5-(1H-indol-6-yl)-1H-indazol-7-yl]ethynyl]oxane-3,4,5-triol (CID 166797451) is (3S)-2-(hydroxymethyl)-6-[2-[5-(1H-indol-6-yl)-1H-indazol-7-yl]ethynyl]oxane-3,4,5-triol.
What is the SMILES notation for (3S)-2-(hydroxymethyl)-6-[2-[5-(1H-indol-6-yl)-1H-indazol-7-yl]ethynyl]oxane-3,4,5-triol?
The canonical SMILES for (3S)-2-(hydroxymethyl)-6-[2-[5-(1H-indol-6-yl)-1H-indazol-7-yl]ethynyl]oxane-3,4,5-triol is OCC1OC(C#Cc2cc(-c3ccc4cc[nH]c4c3)cc3cn[nH]c23)C(O)C(O)[C@@H]1O.
What is the InChIKey of (3S)-2-(hydroxymethyl)-6-[2-[5-(1H-indol-6-yl)-1H-indazol-7-yl]ethynyl]oxane-3,4,5-triol?
The InChIKey is NRLDRCGSQXLEOA-YDNPFFLPSA-N. The full InChI is InChI=1S/C23H21N3O5/c27-11-19-22(29)23(30)21(28)18(31-19)4-3-14-7-15(8-16-10-25-26-20(14)16)13-2-1-12-5-6-24-17(12)9-13/h1-2,5-10,18-19,21-24,27-30H,11H2,(H,25,26)/t18?,19?,21?,22-,23?/m1/s1.
What are the key properties of (3S)-2-(hydroxymethyl)-6-[2-[5-(1H-indol-6-yl)-1H-indazol-7-yl]ethynyl]oxane-3,4,5-triol?
(3S)-2-(hydroxymethyl)-6-[2-[5-(1H-indol-6-yl)-1H-indazol-7-yl]ethynyl]oxane-3,4,5-triol has a molecular weight of 419.44 g/mol, XLogP of 0.91, 2 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-(hydroxymethyl)-6-[2-[5-(1H-indol-6-yl)-1H-indazol-7-yl]ethynyl]oxane-3,4,5-triol is sourced from PubChem (CID 166797451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).