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

C21H24N4O4 — CID 67167105

IUPAC3-(2-aminoethyl)-1H-indol-5-ol;(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
SMILESNCCc1c[nH]c2ccc(O)cc12.N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O
InChIInChI=1S/C11H12N2O3.C10H12N2O/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)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);1-2,5-6,12-13H,3-4,11H2/t9-;/m0./s1
InChIKeyDNINFLGANGMFDN-FVGYRXGTSA-N
MW396.45 g/mol
LogP2.20
Rot. Bonds5

About 3-(2-aminoethyl)-1H-indol-5-ol;(2S)-2-amino-3-(5-hydroxy-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 (PubChem CID 67167105) has the molecular formula C21H24N4O4 and a molecular weight of 396.45 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.

Molecular Properties

Compound Name3-(2-aminoethyl)-1H-indol-5-ol;(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
PubChem CID67167105
Molecular FormulaC21H24N4O4
Molecular Weight396.45 g/mol
Exact Mass396.18
IUPAC Name3-(2-aminoethyl)-1H-indol-5-ol;(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
SMILESNCCc1c[nH]c2ccc(O)cc12.N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O
InChIInChI=1S/C11H12N2O3.C10H12N2O/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)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);1-2,5-6,12-13H,3-4,11H2/t9-;/m0./s1
InChIKeyDNINFLGANGMFDN-FVGYRXGTSA-N
XLogP2.20
TPSA161.38 Ų
H-Bond Donors7
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.45
LogP ≤ 52.20
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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?
The IUPAC name of 3-(2-aminoethyl)-1H-indol-5-ol;(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid (CID 67167105) is 3-(2-aminoethyl)-1H-indol-5-ol;(2S)-2-amino-3-(5-hydroxy-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?
The canonical SMILES for 3-(2-aminoethyl)-1H-indol-5-ol;(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid is NCCc1c[nH]c2ccc(O)cc12.N[C@@H](Cc1c[nH]c2ccc(O)cc12)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?
The InChIKey is DNINFLGANGMFDN-FVGYRXGTSA-N. The full InChI is InChI=1S/C11H12N2O3.C10H12N2O/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)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);1-2,5-6,12-13H,3-4,11H2/t9-;/m0./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?
3-(2-aminoethyl)-1H-indol-5-ol;(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid has a molecular weight of 396.45 g/mol, XLogP of 2.20, 5 rotatable bonds, 7 hydrogen bond donors, and 5 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 is sourced from PubChem (CID 67167105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).