3-cyano-1-ethyl-2,3-dihydroindole-6-carboxylic acid

C12H12N2O2 — CID 70805443

IUPAC3-cyano-1-ethyl-2,3-dihydroindole-6-carboxylic acid
SMILESCCN1CC(C#N)c2ccc(C(=O)O)cc21
InChIInChI=1S/C12H12N2O2/c1-2-14-7-9(6-13)10-4-3-8(12(15)16)5-11(10)14/h3-5,9H,2,7H2,1H3,(H,15,16)
InChIKeyNYHITZXALZGBDE-UHFFFAOYSA-N
MW216.24 g/mol
LogP1.83
Rot. Bonds2

About 3-cyano-1-ethyl-2,3-dihydroindole-6-carboxylic acid

3-cyano-1-ethyl-2,3-dihydroindole-6-carboxylic acid (PubChem CID 70805443) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is 3-cyano-1-ethyl-2,3-dihydroindole-6-carboxylic acid.

Molecular Properties

Compound Name3-cyano-1-ethyl-2,3-dihydroindole-6-carboxylic acid
PubChem CID70805443
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Name3-cyano-1-ethyl-2,3-dihydroindole-6-carboxylic acid
SMILESCCN1CC(C#N)c2ccc(C(=O)O)cc21
InChIInChI=1S/C12H12N2O2/c1-2-14-7-9(6-13)10-4-3-8(12(15)16)5-11(10)14/h3-5,9H,2,7H2,1H3,(H,15,16)
InChIKeyNYHITZXALZGBDE-UHFFFAOYSA-N
XLogP1.83
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-1-ethyl-2,3-dihydroindole-6-carboxylic acid?
The IUPAC name of 3-cyano-1-ethyl-2,3-dihydroindole-6-carboxylic acid (CID 70805443) is 3-cyano-1-ethyl-2,3-dihydroindole-6-carboxylic acid.
What is the SMILES notation for 3-cyano-1-ethyl-2,3-dihydroindole-6-carboxylic acid?
The canonical SMILES for 3-cyano-1-ethyl-2,3-dihydroindole-6-carboxylic acid is CCN1CC(C#N)c2ccc(C(=O)O)cc21.
What is the InChIKey of 3-cyano-1-ethyl-2,3-dihydroindole-6-carboxylic acid?
The InChIKey is NYHITZXALZGBDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2/c1-2-14-7-9(6-13)10-4-3-8(12(15)16)5-11(10)14/h3-5,9H,2,7H2,1H3,(H,15,16).
What are the key properties of 3-cyano-1-ethyl-2,3-dihydroindole-6-carboxylic acid?
3-cyano-1-ethyl-2,3-dihydroindole-6-carboxylic acid has a molecular weight of 216.24 g/mol, XLogP of 1.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-1-ethyl-2,3-dihydroindole-6-carboxylic acid is sourced from PubChem (CID 70805443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).