1-(2-aminoethyl)-3-methylindole-6-carboxylic acid

C12H14N2O2 — CID 83946650

IUPAC1-(2-aminoethyl)-3-methylindole-6-carboxylic acid
SMILESCc1cn(CCN)c2cc(C(=O)O)ccc12
InChIInChI=1S/C12H14N2O2/c1-8-7-14(5-4-13)11-6-9(12(15)16)2-3-10(8)11/h2-3,6-7H,4-5,13H2,1H3,(H,15,16)
InChIKeyLSIRSEFPKNHRCC-UHFFFAOYSA-N
MW218.26 g/mol
LogP1.61
Rot. Bonds3

About 1-(2-aminoethyl)-3-methylindole-6-carboxylic acid

1-(2-aminoethyl)-3-methylindole-6-carboxylic acid (PubChem CID 83946650) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is 1-(2-aminoethyl)-3-methylindole-6-carboxylic acid.

Molecular Properties

Compound Name1-(2-aminoethyl)-3-methylindole-6-carboxylic acid
PubChem CID83946650
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Name1-(2-aminoethyl)-3-methylindole-6-carboxylic acid
SMILESCc1cn(CCN)c2cc(C(=O)O)ccc12
InChIInChI=1S/C12H14N2O2/c1-8-7-14(5-4-13)11-6-9(12(15)16)2-3-10(8)11/h2-3,6-7H,4-5,13H2,1H3,(H,15,16)
InChIKeyLSIRSEFPKNHRCC-UHFFFAOYSA-N
XLogP1.61
TPSA68.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-cyclohexylethyl)-3-methylindole-6-carboxylic acid
CID 56631463
3-methyl-1-propylindole-5-carboxylic acid
CID 83945011
1-(2-hydroxyethyl)-3-methylindole-5-carboxylic acid
CID 83963535
1-(cyclopentylmethyl)-3-methylindole-6-carboxylic acid;hydrochloride
CID 67637530
1-butyl-3-methylindole-5-carboxylic acid
CID 83946820
2-(6-methoxy-3-methylindol-1-yl)ethanamine
CID 82491960
3-butyl-1-propylindole-6-carboxylic acid
CID 83946604
2-[1-(2-aminoethyl)-5,6-dimethylindol-3-yl]acetic acid
CID 83944375
3-(2-aminoethyl)-1-propan-2-ylindole-6-carboxylic acid
CID 83946617
1-propyl-3-(2-pyrrolidin-1-ylethyl)indole-6-carboxylic acid
CID 83948084
1-(2-aminoethyl)-3-(2-pyrrolidin-1-ylethyl)indole-5-carboxylic acid
CID 83946975
3-(2-aminoethyl)-1-(3-aminopropyl)indole-5-carboxylic acid
CID 83963355

Frequently Asked Questions

What is the IUPAC name of 1-(2-aminoethyl)-3-methylindole-6-carboxylic acid?
The IUPAC name of 1-(2-aminoethyl)-3-methylindole-6-carboxylic acid (CID 83946650) is 1-(2-aminoethyl)-3-methylindole-6-carboxylic acid.
What is the SMILES notation for 1-(2-aminoethyl)-3-methylindole-6-carboxylic acid?
The canonical SMILES for 1-(2-aminoethyl)-3-methylindole-6-carboxylic acid is Cc1cn(CCN)c2cc(C(=O)O)ccc12.
What is the InChIKey of 1-(2-aminoethyl)-3-methylindole-6-carboxylic acid?
The InChIKey is LSIRSEFPKNHRCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c1-8-7-14(5-4-13)11-6-9(12(15)16)2-3-10(8)11/h2-3,6-7H,4-5,13H2,1H3,(H,15,16).
What are the key properties of 1-(2-aminoethyl)-3-methylindole-6-carboxylic acid?
1-(2-aminoethyl)-3-methylindole-6-carboxylic acid has a molecular weight of 218.26 g/mol, XLogP of 1.61, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminoethyl)-3-methylindole-6-carboxylic acid is sourced from PubChem (CID 83946650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).