3-(5-cyano-1H-indol-3-yl)-2,3-dihydroxypropanoic acid

C12H10N2O4 — CID 170825364

IUPAC3-(5-cyano-1H-indol-3-yl)-2,3-dihydroxypropanoic acid
SMILESN#Cc1ccc2[nH]cc(C(O)C(O)C(=O)O)c2c1
InChIInChI=1S/C12H10N2O4/c13-4-6-1-2-9-7(3-6)8(5-14-9)10(15)11(16)12(17)18/h1-3,5,10-11,14-16H,(H,17,18)
InChIKeyWGDJBENQKVGQAS-UHFFFAOYSA-N
MW246.22 g/mol
LogP0.52
Rot. Bonds3

About 3-(5-cyano-1H-indol-3-yl)-2,3-dihydroxypropanoic acid

3-(5-cyano-1H-indol-3-yl)-2,3-dihydroxypropanoic acid (PubChem CID 170825364) has the molecular formula C12H10N2O4 and a molecular weight of 246.22 g/mol. Its IUPAC name is 3-(5-cyano-1H-indol-3-yl)-2,3-dihydroxypropanoic acid.

Molecular Properties

Compound Name3-(5-cyano-1H-indol-3-yl)-2,3-dihydroxypropanoic acid
PubChem CID170825364
Molecular FormulaC12H10N2O4
Molecular Weight246.22 g/mol
Exact Mass246.06
IUPAC Name3-(5-cyano-1H-indol-3-yl)-2,3-dihydroxypropanoic acid
SMILESN#Cc1ccc2[nH]cc(C(O)C(O)C(=O)O)c2c1
InChIInChI=1S/C12H10N2O4/c13-4-6-1-2-9-7(3-6)8(5-14-9)10(15)11(16)12(17)18/h1-3,5,10-11,14-16H,(H,17,18)
InChIKeyWGDJBENQKVGQAS-UHFFFAOYSA-N
XLogP0.52
TPSA117.34 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.22
LogP ≤ 50.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(5-cyano-1H-indol-3-yl)-2,3-dihydroxypropanoic acid?
The IUPAC name of 3-(5-cyano-1H-indol-3-yl)-2,3-dihydroxypropanoic acid (CID 170825364) is 3-(5-cyano-1H-indol-3-yl)-2,3-dihydroxypropanoic acid.
What is the SMILES notation for 3-(5-cyano-1H-indol-3-yl)-2,3-dihydroxypropanoic acid?
The canonical SMILES for 3-(5-cyano-1H-indol-3-yl)-2,3-dihydroxypropanoic acid is N#Cc1ccc2[nH]cc(C(O)C(O)C(=O)O)c2c1.
What is the InChIKey of 3-(5-cyano-1H-indol-3-yl)-2,3-dihydroxypropanoic acid?
The InChIKey is WGDJBENQKVGQAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O4/c13-4-6-1-2-9-7(3-6)8(5-14-9)10(15)11(16)12(17)18/h1-3,5,10-11,14-16H,(H,17,18).
What are the key properties of 3-(5-cyano-1H-indol-3-yl)-2,3-dihydroxypropanoic acid?
3-(5-cyano-1H-indol-3-yl)-2,3-dihydroxypropanoic acid has a molecular weight of 246.22 g/mol, XLogP of 0.52, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-cyano-1H-indol-3-yl)-2,3-dihydroxypropanoic acid is sourced from PubChem (CID 170825364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).