5-(2-cyano-1,2-dihydroxyethyl)-1H-indole-2-carboxylic acid

C12H10N2O4 — CID 171871058

IUPAC5-(2-cyano-1,2-dihydroxyethyl)-1H-indole-2-carboxylic acid
SMILESN#CC(O)C(O)c1ccc2[nH]c(C(=O)O)cc2c1
InChIInChI=1S/C12H10N2O4/c13-5-10(15)11(16)6-1-2-8-7(3-6)4-9(14-8)12(17)18/h1-4,10-11,14-16H,(H,17,18)
InChIKeyFDMRAYFXLLKBHE-UHFFFAOYSA-N
MW246.22 g/mol
LogP0.78
Rot. Bonds3

About 5-(2-cyano-1,2-dihydroxyethyl)-1H-indole-2-carboxylic acid

5-(2-cyano-1,2-dihydroxyethyl)-1H-indole-2-carboxylic acid (PubChem CID 171871058) has the molecular formula C12H10N2O4 and a molecular weight of 246.22 g/mol. Its IUPAC name is 5-(2-cyano-1,2-dihydroxyethyl)-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name5-(2-cyano-1,2-dihydroxyethyl)-1H-indole-2-carboxylic acid
PubChem CID171871058
Molecular FormulaC12H10N2O4
Molecular Weight246.22 g/mol
Exact Mass246.06
IUPAC Name5-(2-cyano-1,2-dihydroxyethyl)-1H-indole-2-carboxylic acid
SMILESN#CC(O)C(O)c1ccc2[nH]c(C(=O)O)cc2c1
InChIInChI=1S/C12H10N2O4/c13-5-10(15)11(16)6-1-2-8-7(3-6)4-9(14-8)12(17)18/h1-4,10-11,14-16H,(H,17,18)
InChIKeyFDMRAYFXLLKBHE-UHFFFAOYSA-N
XLogP0.78
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 ≤ 50.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(2-cyanoethenyl)-1H-indole-2-carboxylic acid
CID 169484144
2,3-dihydroxy-3-naphthalen-2-ylpropanenitrile
CID 171870416
3-(2,4-dioxo-1H-3,1-benzoxazin-6-yl)-2,3-dihydroxypropanenitrile
CID 171871070
5-chloro-1H-indole-2-carboxylic acid;ethane
CID 143173847
2,3-dihydroxy-3-(6,7,8,9-tetrahydro-5H-carbazol-3-yl)propanenitrile
CID 171871224
ethane;1H-indole-2-carboxylic acid
CID 91052830
5-propan-2-yloxycarbonyl-1H-indole-2-carboxylic acid
CID 68855698
4-(2-cyano-1,2-dihydroxyethyl)-2,6-difluorobenzoic acid
CID 171870810
5-(2-aminoacetyl)-1H-indole-2-carboxylic acid
CID 170861029
5-(2-carboxyethenyl)-1H-indole-2-carboxylic acid
CID 169460950
6-(4-acetamido-1,2-dihydroxybutyl)-1H-indole-2-carboxylic acid
CID 171883879
2,3-dihydroxy-3-(8-oxo-5,6,7,9-tetrahydrocarbazol-3-yl)propanenitrile
CID 171871257

Frequently Asked Questions

What is the IUPAC name of 5-(2-cyano-1,2-dihydroxyethyl)-1H-indole-2-carboxylic acid?
The IUPAC name of 5-(2-cyano-1,2-dihydroxyethyl)-1H-indole-2-carboxylic acid (CID 171871058) is 5-(2-cyano-1,2-dihydroxyethyl)-1H-indole-2-carboxylic acid.
What is the SMILES notation for 5-(2-cyano-1,2-dihydroxyethyl)-1H-indole-2-carboxylic acid?
The canonical SMILES for 5-(2-cyano-1,2-dihydroxyethyl)-1H-indole-2-carboxylic acid is N#CC(O)C(O)c1ccc2[nH]c(C(=O)O)cc2c1.
What is the InChIKey of 5-(2-cyano-1,2-dihydroxyethyl)-1H-indole-2-carboxylic acid?
The InChIKey is FDMRAYFXLLKBHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O4/c13-5-10(15)11(16)6-1-2-8-7(3-6)4-9(14-8)12(17)18/h1-4,10-11,14-16H,(H,17,18).
What are the key properties of 5-(2-cyano-1,2-dihydroxyethyl)-1H-indole-2-carboxylic acid?
5-(2-cyano-1,2-dihydroxyethyl)-1H-indole-2-carboxylic acid has a molecular weight of 246.22 g/mol, XLogP of 0.78, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-cyano-1,2-dihydroxyethyl)-1H-indole-2-carboxylic acid is sourced from PubChem (CID 171871058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).