2-[2-(diethylamino)ethoxy]ethyl 1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C20H29N3O3 — CID 6734862

IUPAC2-[2-(diethylamino)ethoxy]ethyl 1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
SMILESCCN(CC)CCOCCOC(=O)N1CCc2c([nH]c3ccccc23)C1
InChIInChI=1S/C20H29N3O3/c1-3-22(4-2)11-12-25-13-14-26-20(24)23-10-9-17-16-7-5-6-8-18(16)21-19(17)15-23/h5-8,21H,3-4,9-15H2,1-2H3
InChIKeyJZOXUOITZGBGDK-UHFFFAOYSA-N
MW359.47 g/mol
LogP3.02
Rot. Bonds8

About 2-[2-(diethylamino)ethoxy]ethyl 1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

2-[2-(diethylamino)ethoxy]ethyl 1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 6734862) has the molecular formula C20H29N3O3 and a molecular weight of 359.47 g/mol. Its IUPAC name is 2-[2-(diethylamino)ethoxy]ethyl 1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

Compound Name2-[2-(diethylamino)ethoxy]ethyl 1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
PubChem CID6734862
Molecular FormulaC20H29N3O3
Molecular Weight359.47 g/mol
Exact Mass359.22
IUPAC Name2-[2-(diethylamino)ethoxy]ethyl 1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
SMILESCCN(CC)CCOCCOC(=O)N1CCc2c([nH]c3ccccc23)C1
InChIInChI=1S/C20H29N3O3/c1-3-22(4-2)11-12-25-13-14-26-20(24)23-10-9-17-16-7-5-6-8-18(16)21-19(17)15-23/h5-8,21H,3-4,9-15H2,1-2H3
InChIKeyJZOXUOITZGBGDK-UHFFFAOYSA-N
XLogP3.02
TPSA57.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(2-sulfanylideneimidazolidin-1-yl)ethyl 1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 6736641
2-hydroxyethyl 1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate
CID 79346688
[(2Z)-3,7-dimethylocta-2,6-dienyl] 1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 45109035
ethyl 6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 113090109
3-phenoxy-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one
CID 110867183
methyl 1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate
CID 23883966
2-piperidin-1-yl-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone
CID 166309093
sodium 2-(2-sulfonatosulfanylacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 23706000
3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one
CID 71755341
1,3,4,9-tetrahydropyrido[3,4-b]indol-2-amine
CID 118402613
morpholin-4-yl(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
CID 110874353
2-[2-oxo-2-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethyl]benzoic acid
CID 71753330

Frequently Asked Questions

What is the IUPAC name of 2-[2-(diethylamino)ethoxy]ethyl 1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The IUPAC name of 2-[2-(diethylamino)ethoxy]ethyl 1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 6734862) is 2-[2-(diethylamino)ethoxy]ethyl 1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.
What is the SMILES notation for 2-[2-(diethylamino)ethoxy]ethyl 1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The canonical SMILES for 2-[2-(diethylamino)ethoxy]ethyl 1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is CCN(CC)CCOCCOC(=O)N1CCc2c([nH]c3ccccc23)C1.
What is the InChIKey of 2-[2-(diethylamino)ethoxy]ethyl 1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The InChIKey is JZOXUOITZGBGDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O3/c1-3-22(4-2)11-12-25-13-14-26-20(24)23-10-9-17-16-7-5-6-8-18(16)21-19(17)15-23/h5-8,21H,3-4,9-15H2,1-2H3.
What are the key properties of 2-[2-(diethylamino)ethoxy]ethyl 1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
2-[2-(diethylamino)ethoxy]ethyl 1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 359.47 g/mol, XLogP of 3.02, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(diethylamino)ethoxy]ethyl 1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 6734862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).