2-(3-acetyl-2-methylindol-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)acetamide

C21H20N2O4 — CID 2231355

IUPAC2-(3-acetyl-2-methylindol-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)acetamide
SMILESCC(=O)c1c(C)n(CC(=O)NCc2ccc3c(c2)OCO3)c2ccccc12
InChIInChI=1S/C21H20N2O4/c1-13-21(14(2)24)16-5-3-4-6-17(16)23(13)11-20(25)22-10-15-7-8-18-19(9-15)27-12-26-18/h3-9H,10-12H2,1-2H3,(H,22,25)
InChIKeyUHPQLHVLCADSPJ-UHFFFAOYSA-N
MW364.40 g/mol
LogP3.20
Rot. Bonds5

About 2-(3-acetyl-2-methylindol-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)acetamide

2-(3-acetyl-2-methylindol-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)acetamide (PubChem CID 2231355) has the molecular formula C21H20N2O4 and a molecular weight of 364.40 g/mol. Its IUPAC name is 2-(3-acetyl-2-methylindol-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(3-acetyl-2-methylindol-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)acetamide
PubChem CID2231355
Molecular FormulaC21H20N2O4
Molecular Weight364.40 g/mol
Exact Mass364.14
IUPAC Name2-(3-acetyl-2-methylindol-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)acetamide
SMILESCC(=O)c1c(C)n(CC(=O)NCc2ccc3c(c2)OCO3)c2ccccc12
InChIInChI=1S/C21H20N2O4/c1-13-21(14(2)24)16-5-3-4-6-17(16)23(13)11-20(25)22-10-15-7-8-18-19(9-15)27-12-26-18/h3-9H,10-12H2,1-2H3,(H,22,25)
InChIKeyUHPQLHVLCADSPJ-UHFFFAOYSA-N
XLogP3.20
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-acetyl-2-methylindol-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)acetamide?
The IUPAC name of 2-(3-acetyl-2-methylindol-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)acetamide (CID 2231355) is 2-(3-acetyl-2-methylindol-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)acetamide.
What is the SMILES notation for 2-(3-acetyl-2-methylindol-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)acetamide?
The canonical SMILES for 2-(3-acetyl-2-methylindol-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)acetamide is CC(=O)c1c(C)n(CC(=O)NCc2ccc3c(c2)OCO3)c2ccccc12.
What is the InChIKey of 2-(3-acetyl-2-methylindol-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)acetamide?
The InChIKey is UHPQLHVLCADSPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4/c1-13-21(14(2)24)16-5-3-4-6-17(16)23(13)11-20(25)22-10-15-7-8-18-19(9-15)27-12-26-18/h3-9H,10-12H2,1-2H3,(H,22,25).
What are the key properties of 2-(3-acetyl-2-methylindol-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)acetamide?
2-(3-acetyl-2-methylindol-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)acetamide has a molecular weight of 364.40 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-acetyl-2-methylindol-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)acetamide is sourced from PubChem (CID 2231355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).