ethyl (2S)-2-(diethoxymethyl)-2-ethyl-5-[2-(5-methoxy-1H-indol-3-yl)ethylamino]pentanoate

C25H40N2O5 — CID 54408761

IUPACethyl (2S)-2-(diethoxymethyl)-2-ethyl-5-[2-(5-methoxy-1H-indol-3-yl)ethylamino]pentanoate
SMILESCCOC(=O)[C@@](CC)(CCCNCCc1c[nH]c2ccc(OC)cc12)C(OCC)OCC
InChIInChI=1S/C25H40N2O5/c1-6-25(23(28)30-7-2,24(31-8-3)32-9-4)14-10-15-26-16-13-19-18-27-22-12-11-20(29-5)17-21(19)22/h11-12,17-18,24,26-27H,6-10,13-16H2,1-5H3/t25-/m1/s1
InChIKeyVSPOYLAHAFWKOC-RUZDIDTESA-N
MW448.60 g/mol
LogP4.45
Rot. Bonds16

About ethyl (2S)-2-(diethoxymethyl)-2-ethyl-5-[2-(5-methoxy-1H-indol-3-yl)ethylamino]pentanoate

ethyl (2S)-2-(diethoxymethyl)-2-ethyl-5-[2-(5-methoxy-1H-indol-3-yl)ethylamino]pentanoate (PubChem CID 54408761) has the molecular formula C25H40N2O5 and a molecular weight of 448.60 g/mol. Its IUPAC name is ethyl (2S)-2-(diethoxymethyl)-2-ethyl-5-[2-(5-methoxy-1H-indol-3-yl)ethylamino]pentanoate.

Molecular Properties

Compound Nameethyl (2S)-2-(diethoxymethyl)-2-ethyl-5-[2-(5-methoxy-1H-indol-3-yl)ethylamino]pentanoate
PubChem CID54408761
Molecular FormulaC25H40N2O5
Molecular Weight448.60 g/mol
Exact Mass448.29
IUPAC Nameethyl (2S)-2-(diethoxymethyl)-2-ethyl-5-[2-(5-methoxy-1H-indol-3-yl)ethylamino]pentanoate
SMILESCCOC(=O)[C@@](CC)(CCCNCCc1c[nH]c2ccc(OC)cc12)C(OCC)OCC
InChIInChI=1S/C25H40N2O5/c1-6-25(23(28)30-7-2,24(31-8-3)32-9-4)14-10-15-26-16-13-19-18-27-22-12-11-20(29-5)17-21(19)22/h11-12,17-18,24,26-27H,6-10,13-16H2,1-5H3/t25-/m1/s1
InChIKeyVSPOYLAHAFWKOC-RUZDIDTESA-N
XLogP4.45
TPSA81.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.60
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-3-oxopropanoate
CID 18794243
2,2-dideuterio-2-(difluoromethoxy)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]ethanamine
CID 176862192
3-amino-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-oxohexanamide;ethane
CID 145466112
4-amino-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]butanamide
CID 26652
potassium;N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide;hydroxide
CID 174776187
1,1,2,2-tetradeuterio-2-(difluoromethoxy)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]ethanamine
CID 176862197
[(2S)-1-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-1-oxopropan-2-yl] acetate
CID 51852107
3-(2-aminoethyl)-1H-indol-5-ol;N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide
CID 69014970
3-fluoro-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]azetidine-3-carboxamide;formic acid
CID 172894834
(2S)-2-(3,5-dimethylpyrazol-1-yl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]propanamide
CID 96534724
methyl 3-(5-methoxy-1H-indol-3-yl)-2,2-dimethylpropanoate
CID 58843105
2-amino-3-(1H-indol-3-yl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]propanamide
CID 70147213

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-(diethoxymethyl)-2-ethyl-5-[2-(5-methoxy-1H-indol-3-yl)ethylamino]pentanoate?
The IUPAC name of ethyl (2S)-2-(diethoxymethyl)-2-ethyl-5-[2-(5-methoxy-1H-indol-3-yl)ethylamino]pentanoate (CID 54408761) is ethyl (2S)-2-(diethoxymethyl)-2-ethyl-5-[2-(5-methoxy-1H-indol-3-yl)ethylamino]pentanoate.
What is the SMILES notation for ethyl (2S)-2-(diethoxymethyl)-2-ethyl-5-[2-(5-methoxy-1H-indol-3-yl)ethylamino]pentanoate?
The canonical SMILES for ethyl (2S)-2-(diethoxymethyl)-2-ethyl-5-[2-(5-methoxy-1H-indol-3-yl)ethylamino]pentanoate is CCOC(=O)[C@@](CC)(CCCNCCc1c[nH]c2ccc(OC)cc12)C(OCC)OCC.
What is the InChIKey of ethyl (2S)-2-(diethoxymethyl)-2-ethyl-5-[2-(5-methoxy-1H-indol-3-yl)ethylamino]pentanoate?
The InChIKey is VSPOYLAHAFWKOC-RUZDIDTESA-N. The full InChI is InChI=1S/C25H40N2O5/c1-6-25(23(28)30-7-2,24(31-8-3)32-9-4)14-10-15-26-16-13-19-18-27-22-12-11-20(29-5)17-21(19)22/h11-12,17-18,24,26-27H,6-10,13-16H2,1-5H3/t25-/m1/s1.
What are the key properties of ethyl (2S)-2-(diethoxymethyl)-2-ethyl-5-[2-(5-methoxy-1H-indol-3-yl)ethylamino]pentanoate?
ethyl (2S)-2-(diethoxymethyl)-2-ethyl-5-[2-(5-methoxy-1H-indol-3-yl)ethylamino]pentanoate has a molecular weight of 448.60 g/mol, XLogP of 4.45, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-(diethoxymethyl)-2-ethyl-5-[2-(5-methoxy-1H-indol-3-yl)ethylamino]pentanoate is sourced from PubChem (CID 54408761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).