(2S,3S,4S,5S)-2-(hydroxymethyl)-5-(1H-indol-3-yl)pyrrolidine-3,4-diol

C13H16N2O3 — CID 46865360

IUPAC(2S,3S,4S,5S)-2-(hydroxymethyl)-5-(1H-indol-3-yl)pyrrolidine-3,4-diol
SMILESOC[C@@H]1N[C@@H](c2c[nH]c3ccccc23)[C@H](O)[C@H]1O
InChIInChI=1S/C13H16N2O3/c16-6-10-12(17)13(18)11(15-10)8-5-14-9-4-2-1-3-7(8)9/h1-5,10-18H,6H2/t10-,11-,12-,13-/m0/s1
InChIKeyZADCKVWTKPWNGA-CYDGBPFRSA-N
MW248.28 g/mol
LogP-0.11
Rot. Bonds2

About (2S,3S,4S,5S)-2-(hydroxymethyl)-5-(1H-indol-3-yl)pyrrolidine-3,4-diol

(2S,3S,4S,5S)-2-(hydroxymethyl)-5-(1H-indol-3-yl)pyrrolidine-3,4-diol (PubChem CID 46865360) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is (2S,3S,4S,5S)-2-(hydroxymethyl)-5-(1H-indol-3-yl)pyrrolidine-3,4-diol.

Molecular Properties

Compound Name(2S,3S,4S,5S)-2-(hydroxymethyl)-5-(1H-indol-3-yl)pyrrolidine-3,4-diol
PubChem CID46865360
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name(2S,3S,4S,5S)-2-(hydroxymethyl)-5-(1H-indol-3-yl)pyrrolidine-3,4-diol
SMILESOC[C@@H]1N[C@@H](c2c[nH]c3ccccc23)[C@H](O)[C@H]1O
InChIInChI=1S/C13H16N2O3/c16-6-10-12(17)13(18)11(15-10)8-5-14-9-4-2-1-3-7(8)9/h1-5,10-18H,6H2/t10-,11-,12-,13-/m0/s1
InChIKeyZADCKVWTKPWNGA-CYDGBPFRSA-N
XLogP-0.11
TPSA88.51 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 5-0.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5S)-2-(hydroxymethyl)-5-(1H-indol-3-yl)pyrrolidine-3,4-diol?
The IUPAC name of (2S,3S,4S,5S)-2-(hydroxymethyl)-5-(1H-indol-3-yl)pyrrolidine-3,4-diol (CID 46865360) is (2S,3S,4S,5S)-2-(hydroxymethyl)-5-(1H-indol-3-yl)pyrrolidine-3,4-diol.
What is the SMILES notation for (2S,3S,4S,5S)-2-(hydroxymethyl)-5-(1H-indol-3-yl)pyrrolidine-3,4-diol?
The canonical SMILES for (2S,3S,4S,5S)-2-(hydroxymethyl)-5-(1H-indol-3-yl)pyrrolidine-3,4-diol is OC[C@@H]1N[C@@H](c2c[nH]c3ccccc23)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3S,4S,5S)-2-(hydroxymethyl)-5-(1H-indol-3-yl)pyrrolidine-3,4-diol?
The InChIKey is ZADCKVWTKPWNGA-CYDGBPFRSA-N. The full InChI is InChI=1S/C13H16N2O3/c16-6-10-12(17)13(18)11(15-10)8-5-14-9-4-2-1-3-7(8)9/h1-5,10-18H,6H2/t10-,11-,12-,13-/m0/s1.
What are the key properties of (2S,3S,4S,5S)-2-(hydroxymethyl)-5-(1H-indol-3-yl)pyrrolidine-3,4-diol?
(2S,3S,4S,5S)-2-(hydroxymethyl)-5-(1H-indol-3-yl)pyrrolidine-3,4-diol has a molecular weight of 248.28 g/mol, XLogP of -0.11, 2 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5S)-2-(hydroxymethyl)-5-(1H-indol-3-yl)pyrrolidine-3,4-diol is sourced from PubChem (CID 46865360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).