5-(2-aminoethyl)-3a,7a-dihydro-1H-indole-3-carboxylic acid

C11H14N2O2 — CID 112713409

IUPAC5-(2-aminoethyl)-3a,7a-dihydro-1H-indole-3-carboxylic acid
SMILESNCCC1=CC2C(C(=O)O)=CNC2C=C1
InChIInChI=1S/C11H14N2O2/c12-4-3-7-1-2-10-8(5-7)9(6-13-10)11(14)15/h1-2,5-6,8,10,13H,3-4,12H2,(H,14,15)
InChIKeyBIYJKHLIUFEJNS-UHFFFAOYSA-N
MW206.24 g/mol
LogP0.39
Rot. Bonds3

About 5-(2-aminoethyl)-3a,7a-dihydro-1H-indole-3-carboxylic acid

5-(2-aminoethyl)-3a,7a-dihydro-1H-indole-3-carboxylic acid (PubChem CID 112713409) has the molecular formula C11H14N2O2 and a molecular weight of 206.24 g/mol. Its IUPAC name is 5-(2-aminoethyl)-3a,7a-dihydro-1H-indole-3-carboxylic acid.

Molecular Properties

Compound Name5-(2-aminoethyl)-3a,7a-dihydro-1H-indole-3-carboxylic acid
PubChem CID112713409
Molecular FormulaC11H14N2O2
Molecular Weight206.24 g/mol
Exact Mass206.11
IUPAC Name5-(2-aminoethyl)-3a,7a-dihydro-1H-indole-3-carboxylic acid
SMILESNCCC1=CC2C(C(=O)O)=CNC2C=C1
InChIInChI=1S/C11H14N2O2/c12-4-3-7-1-2-10-8(5-7)9(6-13-10)11(14)15/h1-2,5-6,8,10,13H,3-4,12H2,(H,14,15)
InChIKeyBIYJKHLIUFEJNS-UHFFFAOYSA-N
XLogP0.39
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 50.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(2-aminoethyl)-3a,7a-dihydro-1H-indole-3-carboxylic acid?
The IUPAC name of 5-(2-aminoethyl)-3a,7a-dihydro-1H-indole-3-carboxylic acid (CID 112713409) is 5-(2-aminoethyl)-3a,7a-dihydro-1H-indole-3-carboxylic acid.
What is the SMILES notation for 5-(2-aminoethyl)-3a,7a-dihydro-1H-indole-3-carboxylic acid?
The canonical SMILES for 5-(2-aminoethyl)-3a,7a-dihydro-1H-indole-3-carboxylic acid is NCCC1=CC2C(C(=O)O)=CNC2C=C1.
What is the InChIKey of 5-(2-aminoethyl)-3a,7a-dihydro-1H-indole-3-carboxylic acid?
The InChIKey is BIYJKHLIUFEJNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O2/c12-4-3-7-1-2-10-8(5-7)9(6-13-10)11(14)15/h1-2,5-6,8,10,13H,3-4,12H2,(H,14,15).
What are the key properties of 5-(2-aminoethyl)-3a,7a-dihydro-1H-indole-3-carboxylic acid?
5-(2-aminoethyl)-3a,7a-dihydro-1H-indole-3-carboxylic acid has a molecular weight of 206.24 g/mol, XLogP of 0.39, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-aminoethyl)-3a,7a-dihydro-1H-indole-3-carboxylic acid is sourced from PubChem (CID 112713409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).