3-(2-aminoethyl)-2,5-dimethyl-1H-indole-6-carboxylic acid

C13H16N2O2 — CID 83964250

IUPAC3-(2-aminoethyl)-2,5-dimethyl-1H-indole-6-carboxylic acid
SMILESCc1cc2c(CCN)c(C)[nH]c2cc1C(=O)O
InChIInChI=1S/C13H16N2O2/c1-7-5-11-9(3-4-14)8(2)15-12(11)6-10(7)13(16)17/h5-6,15H,3-4,14H2,1-2H3,(H,16,17)
InChIKeyWUKTZWHCIDLONW-UHFFFAOYSA-N
MW232.28 g/mol
LogP1.98
Rot. Bonds3

About 3-(2-aminoethyl)-2,5-dimethyl-1H-indole-6-carboxylic acid

3-(2-aminoethyl)-2,5-dimethyl-1H-indole-6-carboxylic acid (PubChem CID 83964250) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 3-(2-aminoethyl)-2,5-dimethyl-1H-indole-6-carboxylic acid.

Molecular Properties

Compound Name3-(2-aminoethyl)-2,5-dimethyl-1H-indole-6-carboxylic acid
PubChem CID83964250
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name3-(2-aminoethyl)-2,5-dimethyl-1H-indole-6-carboxylic acid
SMILESCc1cc2c(CCN)c(C)[nH]c2cc1C(=O)O
InChIInChI=1S/C13H16N2O2/c1-7-5-11-9(3-4-14)8(2)15-12(11)6-10(7)13(16)17/h5-6,15H,3-4,14H2,1-2H3,(H,16,17)
InChIKeyWUKTZWHCIDLONW-UHFFFAOYSA-N
XLogP1.98
TPSA79.11 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 51.98
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)-2,5-dimethyl-1H-indole-6-carboxylic acid?
The IUPAC name of 3-(2-aminoethyl)-2,5-dimethyl-1H-indole-6-carboxylic acid (CID 83964250) is 3-(2-aminoethyl)-2,5-dimethyl-1H-indole-6-carboxylic acid.
What is the SMILES notation for 3-(2-aminoethyl)-2,5-dimethyl-1H-indole-6-carboxylic acid?
The canonical SMILES for 3-(2-aminoethyl)-2,5-dimethyl-1H-indole-6-carboxylic acid is Cc1cc2c(CCN)c(C)[nH]c2cc1C(=O)O.
What is the InChIKey of 3-(2-aminoethyl)-2,5-dimethyl-1H-indole-6-carboxylic acid?
The InChIKey is WUKTZWHCIDLONW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-7-5-11-9(3-4-14)8(2)15-12(11)6-10(7)13(16)17/h5-6,15H,3-4,14H2,1-2H3,(H,16,17).
What are the key properties of 3-(2-aminoethyl)-2,5-dimethyl-1H-indole-6-carboxylic acid?
3-(2-aminoethyl)-2,5-dimethyl-1H-indole-6-carboxylic acid has a molecular weight of 232.28 g/mol, XLogP of 1.98, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminoethyl)-2,5-dimethyl-1H-indole-6-carboxylic acid is sourced from PubChem (CID 83964250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).