3-(2-aminoethyl)-1H-indole-2-carboxylic acid;ethane

C13H18N2O2 — CID 90797708

IUPAC3-(2-aminoethyl)-1H-indole-2-carboxylic acid;ethane
SMILESCC.NCCc1c(C(=O)O)[nH]c2ccccc12
InChIInChI=1S/C11H12N2O2.C2H6/c12-6-5-8-7-3-1-2-4-9(7)13-10(8)11(14)15;1-2/h1-4,13H,5-6,12H2,(H,14,15);1-2H3
InChIKeyUHIBNCXPCMLNHX-UHFFFAOYSA-N
MW234.30 g/mol
LogP2.39
Rot. Bonds3

About 3-(2-aminoethyl)-1H-indole-2-carboxylic acid;ethane

3-(2-aminoethyl)-1H-indole-2-carboxylic acid;ethane (PubChem CID 90797708) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 3-(2-aminoethyl)-1H-indole-2-carboxylic acid;ethane.

Molecular Properties

Compound Name3-(2-aminoethyl)-1H-indole-2-carboxylic acid;ethane
PubChem CID90797708
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name3-(2-aminoethyl)-1H-indole-2-carboxylic acid;ethane
SMILESCC.NCCc1c(C(=O)O)[nH]c2ccccc12
InChIInChI=1S/C11H12N2O2.C2H6/c12-6-5-8-7-3-1-2-4-9(7)13-10(8)11(14)15;1-2/h1-4,13H,5-6,12H2,(H,14,15);1-2H3
InChIKeyUHIBNCXPCMLNHX-UHFFFAOYSA-N
XLogP2.39
TPSA79.11 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 52.39
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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Related Compounds

3-(methoxymethyl)-1H-indole-2-carboxylic acid
CID 54375862
3-(2-aminoethyl)-7-ethyl-1H-indole-2-carboxylic acid
CID 84740939
3-[(sulfanylamino)methyl]-1H-indole-2-carboxylic acid
CID 130240605
3-[4-(2-carbamoyl-1H-indol-3-yl)butyl]-1H-indole-2-carboxamide
CID 175237247
3-(2-acetyl-1H-indol-3-yl)propanoic acid
CID 44720709
3-ethyl-4-sulfanylidene-1H-quinoline-2-carboxylic acid
CID 145301705
bis(2-(2-methyl-1H-indol-3-yl)ethanamine);hydrochloride
CID 169440945
3-(3-amino-3-oxopropyl)-1H-indole-2-carboxamide
CID 173085414
2-(2-aminoethyl)-1H-indole-3-carboxylic acid
CID 105456001
3-(2-aminoethyl)-6-bromo-5-methyl-1H-indole-2-carboxylic acid
CID 118245927
3-(2-aminoethyl)-1H-indole-2-thiol
CID 71397889
3-[2-(butan-2-ylamino)-2-oxoethyl]-1H-indole-2-carboxylic acid
CID 3573688

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminoethyl)-1H-indole-2-carboxylic acid;ethane?
The IUPAC name of 3-(2-aminoethyl)-1H-indole-2-carboxylic acid;ethane (CID 90797708) is 3-(2-aminoethyl)-1H-indole-2-carboxylic acid;ethane.
What is the SMILES notation for 3-(2-aminoethyl)-1H-indole-2-carboxylic acid;ethane?
The canonical SMILES for 3-(2-aminoethyl)-1H-indole-2-carboxylic acid;ethane is CC.NCCc1c(C(=O)O)[nH]c2ccccc12.
What is the InChIKey of 3-(2-aminoethyl)-1H-indole-2-carboxylic acid;ethane?
The InChIKey is UHIBNCXPCMLNHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2.C2H6/c12-6-5-8-7-3-1-2-4-9(7)13-10(8)11(14)15;1-2/h1-4,13H,5-6,12H2,(H,14,15);1-2H3.
What are the key properties of 3-(2-aminoethyl)-1H-indole-2-carboxylic acid;ethane?
3-(2-aminoethyl)-1H-indole-2-carboxylic acid;ethane has a molecular weight of 234.30 g/mol, XLogP of 2.39, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminoethyl)-1H-indole-2-carboxylic acid;ethane is sourced from PubChem (CID 90797708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).