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

C24H31N3O4 — CID 11495574

IUPACethyl (2S)-2-[[3-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]-1H-indol-7-yl]oxy]pentanoate
SMILESCCC[C@H](Oc1cccc2c(CCNC[C@H](O)c3cccnc3)c[nH]c12)C(=O)OCC
InChIInChI=1S/C24H31N3O4/c1-3-7-22(24(29)30-4-2)31-21-10-5-9-19-17(15-27-23(19)21)11-13-26-16-20(28)18-8-6-12-25-14-18/h5-6,8-10,12,14-15,20,22,26-28H,3-4,7,11,13,16H2,1-2H3/t20-,22-/m0/s1
InChIKeyIPPBGUHDXIEVBT-UNMCSNQZSA-N
MW425.53 g/mol
LogP3.54
Rot. Bonds12

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

ethyl (2S)-2-[[3-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]-1H-indol-7-yl]oxy]pentanoate (PubChem CID 11495574) has the molecular formula C24H31N3O4 and a molecular weight of 425.53 g/mol. Its IUPAC name is ethyl (2S)-2-[[3-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]-1H-indol-7-yl]oxy]pentanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[3-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]-1H-indol-7-yl]oxy]pentanoate
PubChem CID11495574
Molecular FormulaC24H31N3O4
Molecular Weight425.53 g/mol
Exact Mass425.23
IUPAC Nameethyl (2S)-2-[[3-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]-1H-indol-7-yl]oxy]pentanoate
SMILESCCC[C@H](Oc1cccc2c(CCNC[C@H](O)c3cccnc3)c[nH]c12)C(=O)OCC
InChIInChI=1S/C24H31N3O4/c1-3-7-22(24(29)30-4-2)31-21-10-5-9-19-17(15-27-23(19)21)11-13-26-16-20(28)18-8-6-12-25-14-18/h5-6,8-10,12,14-15,20,22,26-28H,3-4,7,11,13,16H2,1-2H3/t20-,22-/m0/s1
InChIKeyIPPBGUHDXIEVBT-UNMCSNQZSA-N
XLogP3.54
TPSA96.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[3-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]-1H-indol-7-yl]oxy]propanoic acid
CID 25207721
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-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]-1H-indol-7-yl]oxy]acetic acid
CID 69459155
(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
(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
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
(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
N-[2-(7-methyl-1H-indol-3-yl)ethyl]-2-pyridin-3-yl-2-pyrrolidin-1-ylacetamide
CID 74250862
2-(2-phenylethylamino)-1-pyridin-3-ylethanol
CID 20826867

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[3-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]-1H-indol-7-yl]oxy]pentanoate?
The IUPAC name of ethyl (2S)-2-[[3-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]-1H-indol-7-yl]oxy]pentanoate (CID 11495574) is ethyl (2S)-2-[[3-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]-1H-indol-7-yl]oxy]pentanoate.
What is the SMILES notation for ethyl (2S)-2-[[3-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]-1H-indol-7-yl]oxy]pentanoate?
The canonical SMILES for ethyl (2S)-2-[[3-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]-1H-indol-7-yl]oxy]pentanoate is CCC[C@H](Oc1cccc2c(CCNC[C@H](O)c3cccnc3)c[nH]c12)C(=O)OCC.
What is the InChIKey of ethyl (2S)-2-[[3-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]-1H-indol-7-yl]oxy]pentanoate?
The InChIKey is IPPBGUHDXIEVBT-UNMCSNQZSA-N. The full InChI is InChI=1S/C24H31N3O4/c1-3-7-22(24(29)30-4-2)31-21-10-5-9-19-17(15-27-23(19)21)11-13-26-16-20(28)18-8-6-12-25-14-18/h5-6,8-10,12,14-15,20,22,26-28H,3-4,7,11,13,16H2,1-2H3/t20-,22-/m0/s1.
What are the key properties of ethyl (2S)-2-[[3-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]-1H-indol-7-yl]oxy]pentanoate?
ethyl (2S)-2-[[3-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]-1H-indol-7-yl]oxy]pentanoate has a molecular weight of 425.53 g/mol, XLogP of 3.54, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[3-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]-1H-indol-7-yl]oxy]pentanoate is sourced from PubChem (CID 11495574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).