N-[(4-methylphenyl)methyl]-2-(2'-oxospiro[1,3-dioxane-2,3'-indole]-1'-yl)acetamide

C21H22N2O4 — CID 3239679

IUPACN-[(4-methylphenyl)methyl]-2-(2'-oxospiro[1,3-dioxane-2,3'-indole]-1'-yl)acetamide
SMILESCc1ccc(CNC(=O)CN2C(=O)C3(OCCCO3)c3ccccc32)cc1
InChIInChI=1S/C21H22N2O4/c1-15-7-9-16(10-8-15)13-22-19(24)14-23-18-6-3-2-5-17(18)21(20(23)25)26-11-4-12-27-21/h2-3,5-10H,4,11-14H2,1H3,(H,22,24)
InChIKeyZJQGSIPAEVVEIC-UHFFFAOYSA-N
MW366.42 g/mol
LogP2.25
Rot. Bonds4

About N-[(4-methylphenyl)methyl]-2-(2'-oxospiro[1,3-dioxane-2,3'-indole]-1'-yl)acetamide

N-[(4-methylphenyl)methyl]-2-(2'-oxospiro[1,3-dioxane-2,3'-indole]-1'-yl)acetamide (PubChem CID 3239679) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is N-[(4-methylphenyl)methyl]-2-(2'-oxospiro[1,3-dioxane-2,3'-indole]-1'-yl)acetamide.

Molecular Properties

Compound NameN-[(4-methylphenyl)methyl]-2-(2'-oxospiro[1,3-dioxane-2,3'-indole]-1'-yl)acetamide
PubChem CID3239679
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC NameN-[(4-methylphenyl)methyl]-2-(2'-oxospiro[1,3-dioxane-2,3'-indole]-1'-yl)acetamide
SMILESCc1ccc(CNC(=O)CN2C(=O)C3(OCCCO3)c3ccccc32)cc1
InChIInChI=1S/C21H22N2O4/c1-15-7-9-16(10-8-15)13-22-19(24)14-23-18-6-3-2-5-17(18)21(20(23)25)26-11-4-12-27-21/h2-3,5-10H,4,11-14H2,1H3,(H,22,24)
InChIKeyZJQGSIPAEVVEIC-UHFFFAOYSA-N
XLogP2.25
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4-methylphenyl)methyl]-2-(2'-oxospiro[1,3-dioxane-2,3'-indole]-1'-yl)acetamide?
The IUPAC name of N-[(4-methylphenyl)methyl]-2-(2'-oxospiro[1,3-dioxane-2,3'-indole]-1'-yl)acetamide (CID 3239679) is N-[(4-methylphenyl)methyl]-2-(2'-oxospiro[1,3-dioxane-2,3'-indole]-1'-yl)acetamide.
What is the SMILES notation for N-[(4-methylphenyl)methyl]-2-(2'-oxospiro[1,3-dioxane-2,3'-indole]-1'-yl)acetamide?
The canonical SMILES for N-[(4-methylphenyl)methyl]-2-(2'-oxospiro[1,3-dioxane-2,3'-indole]-1'-yl)acetamide is Cc1ccc(CNC(=O)CN2C(=O)C3(OCCCO3)c3ccccc32)cc1.
What is the InChIKey of N-[(4-methylphenyl)methyl]-2-(2'-oxospiro[1,3-dioxane-2,3'-indole]-1'-yl)acetamide?
The InChIKey is ZJQGSIPAEVVEIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-15-7-9-16(10-8-15)13-22-19(24)14-23-18-6-3-2-5-17(18)21(20(23)25)26-11-4-12-27-21/h2-3,5-10H,4,11-14H2,1H3,(H,22,24).
What are the key properties of N-[(4-methylphenyl)methyl]-2-(2'-oxospiro[1,3-dioxane-2,3'-indole]-1'-yl)acetamide?
N-[(4-methylphenyl)methyl]-2-(2'-oxospiro[1,3-dioxane-2,3'-indole]-1'-yl)acetamide has a molecular weight of 366.42 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylphenyl)methyl]-2-(2'-oxospiro[1,3-dioxane-2,3'-indole]-1'-yl)acetamide is sourced from PubChem (CID 3239679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).