5-(2-cyanoethenyl)-1H-indole-2-carboxylic acid

C12H8N2O2 — CID 169484144

IUPAC5-(2-cyanoethenyl)-1H-indole-2-carboxylic acid
SMILESN#CC=Cc1ccc2[nH]c(C(=O)O)cc2c1
InChIInChI=1S/C12H8N2O2/c13-5-1-2-8-3-4-10-9(6-8)7-11(14-10)12(15)16/h1-4,6-7,14H,(H,15,16)
InChIKeyLLDVBYHDKXGMOT-UHFFFAOYSA-N
MW212.21 g/mol
LogP2.40
Rot. Bonds2

About 5-(2-cyanoethenyl)-1H-indole-2-carboxylic acid

5-(2-cyanoethenyl)-1H-indole-2-carboxylic acid (PubChem CID 169484144) has the molecular formula C12H8N2O2 and a molecular weight of 212.21 g/mol. Its IUPAC name is 5-(2-cyanoethenyl)-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name5-(2-cyanoethenyl)-1H-indole-2-carboxylic acid
PubChem CID169484144
Molecular FormulaC12H8N2O2
Molecular Weight212.21 g/mol
Exact Mass212.06
IUPAC Name5-(2-cyanoethenyl)-1H-indole-2-carboxylic acid
SMILESN#CC=Cc1ccc2[nH]c(C(=O)O)cc2c1
InChIInChI=1S/C12H8N2O2/c13-5-1-2-8-3-4-10-9(6-8)7-11(14-10)12(15)16/h1-4,6-7,14H,(H,15,16)
InChIKeyLLDVBYHDKXGMOT-UHFFFAOYSA-N
XLogP2.40
TPSA76.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.21
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-(2-carboxyethenyl)-1H-indole-2-carboxylic acid
CID 169460950
6-(2-carboxyethenyl)-1H-indole-2-carboxylic acid
CID 169460952
5-(2-cyano-1,2-dihydroxyethyl)-1H-indole-2-carboxylic acid
CID 171871058
5-chloro-1H-indole-2-carboxylic acid;ethane
CID 143173847
5-[3-(4-methoxyphenyl)prop-2-enoylamino]-1H-indole-2-carboxylic acid
CID 155026003
(Z)-3-(4-acetylphenyl)prop-2-enenitrile
CID 45085761
ethane;1H-indole-2-carboxylic acid
CID 91052830
(E)-3-(1H-indol-6-yl)prop-2-enenitrile
CID 131245943
5-(2-aminoacetyl)-1H-indole-2-carboxylic acid
CID 170861029
2-prop-1-en-2-yl-1H-indole-5-carboxylic acid
CID 166785010
cyclohexa-3,5-diene-1,2-dione;1H-indole-2-carboxylic acid
CID 22129260
5-bromo-1H-indole-2-carbonyl chloride
CID 13466371

Frequently Asked Questions

What is the IUPAC name of 5-(2-cyanoethenyl)-1H-indole-2-carboxylic acid?
The IUPAC name of 5-(2-cyanoethenyl)-1H-indole-2-carboxylic acid (CID 169484144) is 5-(2-cyanoethenyl)-1H-indole-2-carboxylic acid.
What is the SMILES notation for 5-(2-cyanoethenyl)-1H-indole-2-carboxylic acid?
The canonical SMILES for 5-(2-cyanoethenyl)-1H-indole-2-carboxylic acid is N#CC=Cc1ccc2[nH]c(C(=O)O)cc2c1.
What is the InChIKey of 5-(2-cyanoethenyl)-1H-indole-2-carboxylic acid?
The InChIKey is LLDVBYHDKXGMOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2O2/c13-5-1-2-8-3-4-10-9(6-8)7-11(14-10)12(15)16/h1-4,6-7,14H,(H,15,16).
What are the key properties of 5-(2-cyanoethenyl)-1H-indole-2-carboxylic acid?
5-(2-cyanoethenyl)-1H-indole-2-carboxylic acid has a molecular weight of 212.21 g/mol, XLogP of 2.40, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-cyanoethenyl)-1H-indole-2-carboxylic acid is sourced from PubChem (CID 169484144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).