3-(2-aminoethyl)-7-ethyl-1H-indole-2-carboxylic acid

C13H16N2O2 — CID 84740939

IUPAC3-(2-aminoethyl)-7-ethyl-1H-indole-2-carboxylic acid
SMILESCCc1cccc2c(CCN)c(C(=O)O)[nH]c12
InChIInChI=1S/C13H16N2O2/c1-2-8-4-3-5-9-10(6-7-14)12(13(16)17)15-11(8)9/h3-5,15H,2,6-7,14H2,1H3,(H,16,17)
InChIKeyJFDQJFLBADIKGI-UHFFFAOYSA-N
MW232.28 g/mol
LogP1.93
Rot. Bonds4

About 3-(2-aminoethyl)-7-ethyl-1H-indole-2-carboxylic acid

3-(2-aminoethyl)-7-ethyl-1H-indole-2-carboxylic acid (PubChem CID 84740939) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 3-(2-aminoethyl)-7-ethyl-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3-(2-aminoethyl)-7-ethyl-1H-indole-2-carboxylic acid
PubChem CID84740939
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name3-(2-aminoethyl)-7-ethyl-1H-indole-2-carboxylic acid
SMILESCCc1cccc2c(CCN)c(C(=O)O)[nH]c12
InChIInChI=1S/C13H16N2O2/c1-2-8-4-3-5-9-10(6-7-14)12(13(16)17)15-11(8)9/h3-5,15H,2,6-7,14H2,1H3,(H,16,17)
InChIKeyJFDQJFLBADIKGI-UHFFFAOYSA-N
XLogP1.93
TPSA79.11 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-aminoethyl)-7-ethyl-1H-indole-2-carboxylic acid?
The IUPAC name of 3-(2-aminoethyl)-7-ethyl-1H-indole-2-carboxylic acid (CID 84740939) is 3-(2-aminoethyl)-7-ethyl-1H-indole-2-carboxylic acid.
What is the SMILES notation for 3-(2-aminoethyl)-7-ethyl-1H-indole-2-carboxylic acid?
The canonical SMILES for 3-(2-aminoethyl)-7-ethyl-1H-indole-2-carboxylic acid is CCc1cccc2c(CCN)c(C(=O)O)[nH]c12.
What is the InChIKey of 3-(2-aminoethyl)-7-ethyl-1H-indole-2-carboxylic acid?
The InChIKey is JFDQJFLBADIKGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-2-8-4-3-5-9-10(6-7-14)12(13(16)17)15-11(8)9/h3-5,15H,2,6-7,14H2,1H3,(H,16,17).
What are the key properties of 3-(2-aminoethyl)-7-ethyl-1H-indole-2-carboxylic acid?
3-(2-aminoethyl)-7-ethyl-1H-indole-2-carboxylic acid has a molecular weight of 232.28 g/mol, XLogP of 1.93, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminoethyl)-7-ethyl-1H-indole-2-carboxylic acid is sourced from PubChem (CID 84740939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).