(2S)-2-[[3-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]-1H-indol-7-yl]oxy]propanoic acid

C20H23N3O4 — CID 25207721

IUPAC(2S)-2-[[3-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]-1H-indol-7-yl]oxy]propanoic acid
SMILESC[C@H](Oc1cccc2c(CCNC[C@H](O)c3cccnc3)c[nH]c12)C(=O)O
InChIInChI=1S/C20H23N3O4/c1-13(20(25)26)27-18-6-2-5-16-14(11-23-19(16)18)7-9-22-12-17(24)15-4-3-8-21-10-15/h2-6,8,10-11,13,17,22-24H,7,9,12H2,1H3,(H,25,26)/t13-,17-/m0/s1
InChIKeyOIYBBJGACXEGOL-GUYCJALGSA-N
MW369.42 g/mol
LogP2.28
Rot. Bonds9

About (2S)-2-[[3-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]-1H-indol-7-yl]oxy]propanoic acid

(2S)-2-[[3-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]-1H-indol-7-yl]oxy]propanoic acid (PubChem CID 25207721) has the molecular formula C20H23N3O4 and a molecular weight of 369.42 g/mol. Its IUPAC name is (2S)-2-[[3-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]-1H-indol-7-yl]oxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[3-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]-1H-indol-7-yl]oxy]propanoic acid
PubChem CID25207721
Molecular FormulaC20H23N3O4
Molecular Weight369.42 g/mol
Exact Mass369.17
IUPAC Name(2S)-2-[[3-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]-1H-indol-7-yl]oxy]propanoic acid
SMILESC[C@H](Oc1cccc2c(CCNC[C@H](O)c3cccnc3)c[nH]c12)C(=O)O
InChIInChI=1S/C20H23N3O4/c1-13(20(25)26)27-18-6-2-5-16-14(11-23-19(16)18)7-9-22-12-17(24)15-4-3-8-21-10-15/h2-6,8,10-11,13,17,22-24H,7,9,12H2,1H3,(H,25,26)/t13-,17-/m0/s1
InChIKeyOIYBBJGACXEGOL-GUYCJALGSA-N
XLogP2.28
TPSA107.47 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 52.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[[3-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]-1H-indol-7-yl]oxy]-1-morpholin-4-ylpropan-1-one
CID 69459962
ethyl (2S)-2-[[3-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]-1H-indol-7-yl]oxy]pentanoate
CID 11495574
(2S)-2-cyclohexyl-2-[[3-[2-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]-1H-indol-7-yl]oxy]acetic acid
CID 69459155
ethyl 1-[[3-[2-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]-1H-indol-7-yl]oxy]cyclobutane-1-carboxylate
CID 69458434
(2S)-2-cyclohexyl-2-[[3-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]-1H-indol-7-yl]oxy]-1-morpholin-4-ylethanone
CID 69457845
N,N-diethyl-2-[[3-[(2R)-2-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]amino]propyl]-1H-indol-7-yl]oxy]acetamide
CID 69459178
(2R)-2-[[3-[(2R)-2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]propyl]-1H-indol-7-yl]oxy]-1-morpholin-4-ylpropan-1-one
CID 69459074
2-[[3-[2-(2-pyridin-3-ylethylamino)ethyl]-1H-indol-7-yl]oxy]acetic acid
CID 143264400
methyl 3-[(2R)-2-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]amino]propyl]-1H-indole-7-carboxylate
CID 69458822
(2S)-2-[[3-[(2R)-2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]propyl]-1H-indol-7-yl]oxy]-2-methylbutanoic acid
CID 69458126
2-(2-phenylethylamino)-1-pyridin-3-ylethanol
CID 20826867
2-[[3-[2-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]-1H-indol-7-yl]oxy]acetic acid
CID 139877661

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]-1H-indol-7-yl]oxy]propanoic acid?
The IUPAC name of (2S)-2-[[3-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]-1H-indol-7-yl]oxy]propanoic acid (CID 25207721) is (2S)-2-[[3-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]-1H-indol-7-yl]oxy]propanoic acid.
What is the SMILES notation for (2S)-2-[[3-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]-1H-indol-7-yl]oxy]propanoic acid?
The canonical SMILES for (2S)-2-[[3-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]-1H-indol-7-yl]oxy]propanoic acid is C[C@H](Oc1cccc2c(CCNC[C@H](O)c3cccnc3)c[nH]c12)C(=O)O.
What is the InChIKey of (2S)-2-[[3-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]-1H-indol-7-yl]oxy]propanoic acid?
The InChIKey is OIYBBJGACXEGOL-GUYCJALGSA-N. The full InChI is InChI=1S/C20H23N3O4/c1-13(20(25)26)27-18-6-2-5-16-14(11-23-19(16)18)7-9-22-12-17(24)15-4-3-8-21-10-15/h2-6,8,10-11,13,17,22-24H,7,9,12H2,1H3,(H,25,26)/t13-,17-/m0/s1.
What are the key properties of (2S)-2-[[3-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]-1H-indol-7-yl]oxy]propanoic acid?
(2S)-2-[[3-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]-1H-indol-7-yl]oxy]propanoic acid has a molecular weight of 369.42 g/mol, XLogP of 2.28, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]-1H-indol-7-yl]oxy]propanoic acid is sourced from PubChem (CID 25207721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).