3-(2-aminoethyl)-1H-indol-5-ol;(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid

C32H36N6O6 — CID 69031097

IUPAC3-(2-aminoethyl)-1H-indol-5-ol;(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
SMILESNCCc1c[nH]c2ccc(O)cc12.N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C11H12N2O3.C11H12N2O2.C10H12N2O/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10;12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10;11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16);1-4,6,9,13H,5,12H2,(H,14,15);1-2,5-6,12-13H,3-4,11H2/t2*9-;/m00./s1
InChIKeyOZQJGXLDFNJBQL-NAWJVIAPSA-N
MW600.68 g/mol
LogP3.32
Rot. Bonds8

About 3-(2-aminoethyl)-1H-indol-5-ol;(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid

3-(2-aminoethyl)-1H-indol-5-ol;(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid (PubChem CID 69031097) has the molecular formula C32H36N6O6 and a molecular weight of 600.68 g/mol. Its IUPAC name is 3-(2-aminoethyl)-1H-indol-5-ol;(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name3-(2-aminoethyl)-1H-indol-5-ol;(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
PubChem CID69031097
Molecular FormulaC32H36N6O6
Molecular Weight600.68 g/mol
Exact Mass600.27
IUPAC Name3-(2-aminoethyl)-1H-indol-5-ol;(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
SMILESNCCc1c[nH]c2ccc(O)cc12.N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C11H12N2O3.C11H12N2O2.C10H12N2O/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10;12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10;11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16);1-4,6,9,13H,5,12H2,(H,14,15);1-2,5-6,12-13H,3-4,11H2/t2*9-;/m00./s1
InChIKeyOZQJGXLDFNJBQL-NAWJVIAPSA-N
XLogP3.32
TPSA240.49 Ų
H-Bond Donors10
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.68
LogP ≤ 53.32
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(2-aminoethyl)-1H-indol-5-ol;(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of 3-(2-aminoethyl)-1H-indol-5-ol;(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid (CID 69031097) is 3-(2-aminoethyl)-1H-indol-5-ol;(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for 3-(2-aminoethyl)-1H-indol-5-ol;(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for 3-(2-aminoethyl)-1H-indol-5-ol;(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid is NCCc1c[nH]c2ccc(O)cc12.N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of 3-(2-aminoethyl)-1H-indol-5-ol;(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is OZQJGXLDFNJBQL-NAWJVIAPSA-N. The full InChI is InChI=1S/C11H12N2O3.C11H12N2O2.C10H12N2O/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10;12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10;11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16);1-4,6,9,13H,5,12H2,(H,14,15);1-2,5-6,12-13H,3-4,11H2/t2*9-;/m00./s1.
What are the key properties of 3-(2-aminoethyl)-1H-indol-5-ol;(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid?
3-(2-aminoethyl)-1H-indol-5-ol;(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 600.68 g/mol, XLogP of 3.32, 8 rotatable bonds, 10 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminoethyl)-1H-indol-5-ol;(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 69031097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).