(2R)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]-1,4-dioxane-2-carboxamide

C17H22N2O3 — CID 95161921

IUPAC(2R)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]-1,4-dioxane-2-carboxamide
SMILESCc1cc(CNC(=O)[C@H]2COCCO2)c2[nH]c(C)c(C)c2c1
InChIInChI=1S/C17H22N2O3/c1-10-6-13(16-14(7-10)11(2)12(3)19-16)8-18-17(20)15-9-21-4-5-22-15/h6-7,15,19H,4-5,8-9H2,1-3H3,(H,18,20)/t15-/m1/s1
InChIKeyNMBUHPBATRPNHE-OAHLLOKOSA-N
MW302.37 g/mol
LogP2.12
Rot. Bonds3

About (2R)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]-1,4-dioxane-2-carboxamide

(2R)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]-1,4-dioxane-2-carboxamide (PubChem CID 95161921) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is (2R)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]-1,4-dioxane-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]-1,4-dioxane-2-carboxamide
PubChem CID95161921
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Name(2R)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]-1,4-dioxane-2-carboxamide
SMILESCc1cc(CNC(=O)[C@H]2COCCO2)c2[nH]c(C)c(C)c2c1
InChIInChI=1S/C17H22N2O3/c1-10-6-13(16-14(7-10)11(2)12(3)19-16)8-18-17(20)15-9-21-4-5-22-15/h6-7,15,19H,4-5,8-9H2,1-3H3,(H,18,20)/t15-/m1/s1
InChIKeyNMBUHPBATRPNHE-OAHLLOKOSA-N
XLogP2.12
TPSA63.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (2R)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]-1,4-dioxane-2-carboxamide?
The IUPAC name of (2R)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]-1,4-dioxane-2-carboxamide (CID 95161921) is (2R)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]-1,4-dioxane-2-carboxamide.
What is the SMILES notation for (2R)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]-1,4-dioxane-2-carboxamide?
The canonical SMILES for (2R)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]-1,4-dioxane-2-carboxamide is Cc1cc(CNC(=O)[C@H]2COCCO2)c2[nH]c(C)c(C)c2c1.
What is the InChIKey of (2R)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]-1,4-dioxane-2-carboxamide?
The InChIKey is NMBUHPBATRPNHE-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H22N2O3/c1-10-6-13(16-14(7-10)11(2)12(3)19-16)8-18-17(20)15-9-21-4-5-22-15/h6-7,15,19H,4-5,8-9H2,1-3H3,(H,18,20)/t15-/m1/s1.
What are the key properties of (2R)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]-1,4-dioxane-2-carboxamide?
(2R)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]-1,4-dioxane-2-carboxamide has a molecular weight of 302.37 g/mol, XLogP of 2.12, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]-1,4-dioxane-2-carboxamide is sourced from PubChem (CID 95161921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).