N-(1H-indol-2-ylmethyl)-N-phenyl-1,4-dioxane-2-carboxamide

C20H20N2O3 — CID 126824080

IUPACN-(1H-indol-2-ylmethyl)-N-phenyl-1,4-dioxane-2-carboxamide
SMILESO=C(C1COCCO1)N(Cc1cc2ccccc2[nH]1)c1ccccc1
InChIInChI=1S/C20H20N2O3/c23-20(19-14-24-10-11-25-19)22(17-7-2-1-3-8-17)13-16-12-15-6-4-5-9-18(15)21-16/h1-9,12,19,21H,10-11,13-14H2
InChIKeyWPWJJGFXWTZZIM-UHFFFAOYSA-N
MW336.39 g/mol
LogP3.12
Rot. Bonds4

About N-(1H-indol-2-ylmethyl)-N-phenyl-1,4-dioxane-2-carboxamide

N-(1H-indol-2-ylmethyl)-N-phenyl-1,4-dioxane-2-carboxamide (PubChem CID 126824080) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is N-(1H-indol-2-ylmethyl)-N-phenyl-1,4-dioxane-2-carboxamide.

Molecular Properties

Compound NameN-(1H-indol-2-ylmethyl)-N-phenyl-1,4-dioxane-2-carboxamide
PubChem CID126824080
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC NameN-(1H-indol-2-ylmethyl)-N-phenyl-1,4-dioxane-2-carboxamide
SMILESO=C(C1COCCO1)N(Cc1cc2ccccc2[nH]1)c1ccccc1
InChIInChI=1S/C20H20N2O3/c23-20(19-14-24-10-11-25-19)22(17-7-2-1-3-8-17)13-16-12-15-6-4-5-9-18(15)21-16/h1-9,12,19,21H,10-11,13-14H2
InChIKeyWPWJJGFXWTZZIM-UHFFFAOYSA-N
XLogP3.12
TPSA54.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(1H-indol-2-ylmethyl)-N-phenyl-1,4-dioxane-2-carboxamide?
The IUPAC name of N-(1H-indol-2-ylmethyl)-N-phenyl-1,4-dioxane-2-carboxamide (CID 126824080) is N-(1H-indol-2-ylmethyl)-N-phenyl-1,4-dioxane-2-carboxamide.
What is the SMILES notation for N-(1H-indol-2-ylmethyl)-N-phenyl-1,4-dioxane-2-carboxamide?
The canonical SMILES for N-(1H-indol-2-ylmethyl)-N-phenyl-1,4-dioxane-2-carboxamide is O=C(C1COCCO1)N(Cc1cc2ccccc2[nH]1)c1ccccc1.
What is the InChIKey of N-(1H-indol-2-ylmethyl)-N-phenyl-1,4-dioxane-2-carboxamide?
The InChIKey is WPWJJGFXWTZZIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3/c23-20(19-14-24-10-11-25-19)22(17-7-2-1-3-8-17)13-16-12-15-6-4-5-9-18(15)21-16/h1-9,12,19,21H,10-11,13-14H2.
What are the key properties of N-(1H-indol-2-ylmethyl)-N-phenyl-1,4-dioxane-2-carboxamide?
N-(1H-indol-2-ylmethyl)-N-phenyl-1,4-dioxane-2-carboxamide has a molecular weight of 336.39 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-indol-2-ylmethyl)-N-phenyl-1,4-dioxane-2-carboxamide is sourced from PubChem (CID 126824080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).