methyl 2-(1,4-dioxane-2-carbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-6-carboxylate

C18H20N2O5 — CID 75403121

IUPACmethyl 2-(1,4-dioxane-2-carbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-6-carboxylate
SMILESCOC(=O)c1cccc2c3c([nH]c12)CCN(C(=O)C1COCCO1)C3
InChIInChI=1S/C18H20N2O5/c1-23-18(22)12-4-2-3-11-13-9-20(6-5-14(13)19-16(11)12)17(21)15-10-24-7-8-25-15/h2-4,15,19H,5-10H2,1H3
InChIKeyROTAUSDTYAOAET-UHFFFAOYSA-N
MW344.37 g/mol
LogP1.25
Rot. Bonds2

About methyl 2-(1,4-dioxane-2-carbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-6-carboxylate

methyl 2-(1,4-dioxane-2-carbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-6-carboxylate (PubChem CID 75403121) has the molecular formula C18H20N2O5 and a molecular weight of 344.37 g/mol. Its IUPAC name is methyl 2-(1,4-dioxane-2-carbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-(1,4-dioxane-2-carbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-6-carboxylate
PubChem CID75403121
Molecular FormulaC18H20N2O5
Molecular Weight344.37 g/mol
Exact Mass344.14
IUPAC Namemethyl 2-(1,4-dioxane-2-carbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-6-carboxylate
SMILESCOC(=O)c1cccc2c3c([nH]c12)CCN(C(=O)C1COCCO1)C3
InChIInChI=1S/C18H20N2O5/c1-23-18(22)12-4-2-3-11-13-9-20(6-5-14(13)19-16(11)12)17(21)15-10-24-7-8-25-15/h2-4,15,19H,5-10H2,1H3
InChIKeyROTAUSDTYAOAET-UHFFFAOYSA-N
XLogP1.25
TPSA80.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,4-dioxane-2-carbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-6-carboxylate?
The IUPAC name of methyl 2-(1,4-dioxane-2-carbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-6-carboxylate (CID 75403121) is methyl 2-(1,4-dioxane-2-carbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-6-carboxylate.
What is the SMILES notation for methyl 2-(1,4-dioxane-2-carbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-6-carboxylate?
The canonical SMILES for methyl 2-(1,4-dioxane-2-carbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-6-carboxylate is COC(=O)c1cccc2c3c([nH]c12)CCN(C(=O)C1COCCO1)C3.
What is the InChIKey of methyl 2-(1,4-dioxane-2-carbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-6-carboxylate?
The InChIKey is ROTAUSDTYAOAET-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O5/c1-23-18(22)12-4-2-3-11-13-9-20(6-5-14(13)19-16(11)12)17(21)15-10-24-7-8-25-15/h2-4,15,19H,5-10H2,1H3.
What are the key properties of methyl 2-(1,4-dioxane-2-carbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-6-carboxylate?
methyl 2-(1,4-dioxane-2-carbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-6-carboxylate has a molecular weight of 344.37 g/mol, XLogP of 1.25, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1,4-dioxane-2-carbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-6-carboxylate is sourced from PubChem (CID 75403121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).