3-(2-aminoethyl)-1H-indol-5-ol;4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol

C19H25N3O4 — CID 67527789

IUPAC3-(2-aminoethyl)-1H-indol-5-ol;4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol
SMILESCNC[C@H](O)c1ccc(O)c(O)c1.NCCc1c[nH]c2ccc(O)cc12
InChIInChI=1S/C10H12N2O.C9H13NO3/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10;1-10-5-9(13)6-2-3-7(11)8(12)4-6/h1-2,5-6,12-13H,3-4,11H2;2-4,9-13H,5H2,1H3/t;9-/m.0/s1
InChIKeyDZLVRWAFTDURGO-NPULLEENSA-N
MW359.43 g/mol
LogP1.73
Rot. Bonds5

About 3-(2-aminoethyl)-1H-indol-5-ol;4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol

3-(2-aminoethyl)-1H-indol-5-ol;4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol (PubChem CID 67527789) has the molecular formula C19H25N3O4 and a molecular weight of 359.43 g/mol. Its IUPAC name is 3-(2-aminoethyl)-1H-indol-5-ol;4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol.

Molecular Properties

Compound Name3-(2-aminoethyl)-1H-indol-5-ol;4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol
PubChem CID67527789
Molecular FormulaC19H25N3O4
Molecular Weight359.43 g/mol
Exact Mass359.18
IUPAC Name3-(2-aminoethyl)-1H-indol-5-ol;4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol
SMILESCNC[C@H](O)c1ccc(O)c(O)c1.NCCc1c[nH]c2ccc(O)cc12
InChIInChI=1S/C10H12N2O.C9H13NO3/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10;1-10-5-9(13)6-2-3-7(11)8(12)4-6/h1-2,5-6,12-13H,3-4,11H2;2-4,9-13H,5H2,1H3/t;9-/m.0/s1
InChIKeyDZLVRWAFTDURGO-NPULLEENSA-N
XLogP1.73
TPSA134.76 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.43
LogP ≤ 51.73
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

4-(2-aminoethyl)benzene-1,2-diol;3-(2-aminoethyl)-1H-indol-5-ol;4-[(1R)-2-amino-1-hydroxyethyl]benzene-1,2-diol
CID 66751470
3-(2-aminoethyl)-1H-indol-5-ol;sulfamide
CID 67549652
4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;hydrate
CID 18674898
3-(2-aminoethyl)-1H-indol-5-ol;1,3,4,5,6-pentahydroxyhexan-2-one
CID 174747773
3-propyl-1H-indol-5-ol
CID 15366338
4-[(1S)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;hydroxyurea
CID 174867789
3-[(5-hydroxy-1H-indol-3-yl)methyl]-1H-indol-5-ol
CID 15949127
4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;propanedioic acid
CID 146306053
oxalic acid;2-(5-propan-2-yl-1H-indol-3-yl)ethanamine
CID 21071579
3-(2-aminoethyl)-1H-indol-5-ol;deuterium monohydride;methane;N-[2-(5-methyl-1H-indol-3-yl)ethyl]acetamide;hydrochloride
CID 158992514
3-(2-aminoethyl)-1H-indol-5-ol;2-amino-3-phenylpropanoic acid
CID 67100143
2-aminoguanidine;4-[1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol;methanesulfonic acid
CID 175014264

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminoethyl)-1H-indol-5-ol;4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol?
The IUPAC name of 3-(2-aminoethyl)-1H-indol-5-ol;4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol (CID 67527789) is 3-(2-aminoethyl)-1H-indol-5-ol;4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol.
What is the SMILES notation for 3-(2-aminoethyl)-1H-indol-5-ol;4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol?
The canonical SMILES for 3-(2-aminoethyl)-1H-indol-5-ol;4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol is CNC[C@H](O)c1ccc(O)c(O)c1.NCCc1c[nH]c2ccc(O)cc12.
What is the InChIKey of 3-(2-aminoethyl)-1H-indol-5-ol;4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol?
The InChIKey is DZLVRWAFTDURGO-NPULLEENSA-N. The full InChI is InChI=1S/C10H12N2O.C9H13NO3/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10;1-10-5-9(13)6-2-3-7(11)8(12)4-6/h1-2,5-6,12-13H,3-4,11H2;2-4,9-13H,5H2,1H3/t;9-/m.0/s1.
What are the key properties of 3-(2-aminoethyl)-1H-indol-5-ol;4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol?
3-(2-aminoethyl)-1H-indol-5-ol;4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol has a molecular weight of 359.43 g/mol, XLogP of 1.73, 5 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminoethyl)-1H-indol-5-ol;4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol is sourced from PubChem (CID 67527789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).