2-[[3-[2-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]-1H-indol-7-yl]oxy]acetic acid

C21H24N2O6 — CID 139877661

IUPAC2-[[3-[2-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]-1H-indol-7-yl]oxy]acetic acid
SMILESO=C(O)COc1cccc2c(CCNC[C@H](O)COc3ccc(O)cc3)c[nH]c12
InChIInChI=1S/C21H24N2O6/c24-15-4-6-17(7-5-15)28-12-16(25)11-22-9-8-14-10-23-21-18(14)2-1-3-19(21)29-13-20(26)27/h1-7,10,16,22-25H,8-9,11-13H2,(H,26,27)/t16-/m0/s1
InChIKeyZEJICTJVTVAPDO-INIZCTEOSA-N
MW400.43 g/mol
LogP1.91
Rot. Bonds11

About 2-[[3-[2-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]-1H-indol-7-yl]oxy]acetic acid

2-[[3-[2-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]-1H-indol-7-yl]oxy]acetic acid (PubChem CID 139877661) has the molecular formula C21H24N2O6 and a molecular weight of 400.43 g/mol. Its IUPAC name is 2-[[3-[2-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]-1H-indol-7-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[3-[2-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]-1H-indol-7-yl]oxy]acetic acid
PubChem CID139877661
Molecular FormulaC21H24N2O6
Molecular Weight400.43 g/mol
Exact Mass400.16
IUPAC Name2-[[3-[2-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]-1H-indol-7-yl]oxy]acetic acid
SMILESO=C(O)COc1cccc2c(CCNC[C@H](O)COc3ccc(O)cc3)c[nH]c12
InChIInChI=1S/C21H24N2O6/c24-15-4-6-17(7-5-15)28-12-16(25)11-22-9-8-14-10-23-21-18(14)2-1-3-19(21)29-13-20(26)27/h1-7,10,16,22-25H,8-9,11-13H2,(H,26,27)/t16-/m0/s1
InChIKeyZEJICTJVTVAPDO-INIZCTEOSA-N
XLogP1.91
TPSA124.04 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 51.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[3-[2-(2-pyridin-3-ylethylamino)ethyl]-1H-indol-7-yl]oxy]acetic acid
CID 143264400
2-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenoxy]acetic acid
CID 15714008
(2R)-1-[2-(1H-indol-3-yl)ethylamino]-3-(4-methylphenoxy)propan-2-ol
CID 97070492
4-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethyl]phenol;oxalic acid
CID 12541330
4-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethyl]phenol
CID 12541329
2-[4-[2-[[(2S)-2-hydroxy-3-thiophen-3-yloxypropyl]amino]ethyl]phenoxy]acetic acid
CID 70366796
(2S)-2-[[3-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]-1H-indol-7-yl]oxy]propanoic acid
CID 25207721
4-[2-hydroxy-3-(2-hydroxyethylamino)propoxy]phenol
CID 11481559
4-[(2S)-3-(2-aminoethylamino)-2-hydroxypropoxy]phenol
CID 118334706
(2R)-1-[4-[(2R)-2-hydroxy-3-(2-phenylethylamino)propoxy]phenoxy]-3-(2-phenylethylamino)propan-2-ol
CID 41066855
3-[[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]propyl 2-phenoxyacetate
CID 67677147
N-[2-(7-phenylmethoxy-1H-indol-3-yl)ethyl]acetamide
CID 563604

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]-1H-indol-7-yl]oxy]acetic acid?
The IUPAC name of 2-[[3-[2-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]-1H-indol-7-yl]oxy]acetic acid (CID 139877661) is 2-[[3-[2-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]-1H-indol-7-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[3-[2-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]-1H-indol-7-yl]oxy]acetic acid?
The canonical SMILES for 2-[[3-[2-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]-1H-indol-7-yl]oxy]acetic acid is O=C(O)COc1cccc2c(CCNC[C@H](O)COc3ccc(O)cc3)c[nH]c12.
What is the InChIKey of 2-[[3-[2-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]-1H-indol-7-yl]oxy]acetic acid?
The InChIKey is ZEJICTJVTVAPDO-INIZCTEOSA-N. The full InChI is InChI=1S/C21H24N2O6/c24-15-4-6-17(7-5-15)28-12-16(25)11-22-9-8-14-10-23-21-18(14)2-1-3-19(21)29-13-20(26)27/h1-7,10,16,22-25H,8-9,11-13H2,(H,26,27)/t16-/m0/s1.
What are the key properties of 2-[[3-[2-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]-1H-indol-7-yl]oxy]acetic acid?
2-[[3-[2-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]-1H-indol-7-yl]oxy]acetic acid has a molecular weight of 400.43 g/mol, XLogP of 1.91, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[2-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]-1H-indol-7-yl]oxy]acetic acid is sourced from PubChem (CID 139877661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).