2-[5-(1,3-benzodioxol-5-yl)indol-1-yl]-N-(2-methylpyrazol-3-yl)acetamide

C21H18N4O3 — CID 31162040

IUPAC2-[5-(1,3-benzodioxol-5-yl)indol-1-yl]-N-(2-methylpyrazol-3-yl)acetamide
SMILESCn1nccc1NC(=O)Cn1ccc2cc(-c3ccc4c(c3)OCO4)ccc21
InChIInChI=1S/C21H18N4O3/c1-24-20(6-8-22-24)23-21(26)12-25-9-7-16-10-14(2-4-17(16)25)15-3-5-18-19(11-15)28-13-27-18/h2-11H,12-13H2,1H3,(H,23,26)
InChIKeyQTJLXIUVPPBOHL-UHFFFAOYSA-N
MW374.40 g/mol
LogP3.41
Rot. Bonds4

About 2-[5-(1,3-benzodioxol-5-yl)indol-1-yl]-N-(2-methylpyrazol-3-yl)acetamide

2-[5-(1,3-benzodioxol-5-yl)indol-1-yl]-N-(2-methylpyrazol-3-yl)acetamide (PubChem CID 31162040) has the molecular formula C21H18N4O3 and a molecular weight of 374.40 g/mol. Its IUPAC name is 2-[5-(1,3-benzodioxol-5-yl)indol-1-yl]-N-(2-methylpyrazol-3-yl)acetamide.

Molecular Properties

Compound Name2-[5-(1,3-benzodioxol-5-yl)indol-1-yl]-N-(2-methylpyrazol-3-yl)acetamide
PubChem CID31162040
Molecular FormulaC21H18N4O3
Molecular Weight374.40 g/mol
Exact Mass374.14
IUPAC Name2-[5-(1,3-benzodioxol-5-yl)indol-1-yl]-N-(2-methylpyrazol-3-yl)acetamide
SMILESCn1nccc1NC(=O)Cn1ccc2cc(-c3ccc4c(c3)OCO4)ccc21
InChIInChI=1S/C21H18N4O3/c1-24-20(6-8-22-24)23-21(26)12-25-9-7-16-10-14(2-4-17(16)25)15-3-5-18-19(11-15)28-13-27-18/h2-11H,12-13H2,1H3,(H,23,26)
InChIKeyQTJLXIUVPPBOHL-UHFFFAOYSA-N
XLogP3.41
TPSA70.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(1,3-benzodioxol-5-yl)indol-1-yl]-N-(2-methylpyrazol-3-yl)acetamide?
The IUPAC name of 2-[5-(1,3-benzodioxol-5-yl)indol-1-yl]-N-(2-methylpyrazol-3-yl)acetamide (CID 31162040) is 2-[5-(1,3-benzodioxol-5-yl)indol-1-yl]-N-(2-methylpyrazol-3-yl)acetamide.
What is the SMILES notation for 2-[5-(1,3-benzodioxol-5-yl)indol-1-yl]-N-(2-methylpyrazol-3-yl)acetamide?
The canonical SMILES for 2-[5-(1,3-benzodioxol-5-yl)indol-1-yl]-N-(2-methylpyrazol-3-yl)acetamide is Cn1nccc1NC(=O)Cn1ccc2cc(-c3ccc4c(c3)OCO4)ccc21.
What is the InChIKey of 2-[5-(1,3-benzodioxol-5-yl)indol-1-yl]-N-(2-methylpyrazol-3-yl)acetamide?
The InChIKey is QTJLXIUVPPBOHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O3/c1-24-20(6-8-22-24)23-21(26)12-25-9-7-16-10-14(2-4-17(16)25)15-3-5-18-19(11-15)28-13-27-18/h2-11H,12-13H2,1H3,(H,23,26).
What are the key properties of 2-[5-(1,3-benzodioxol-5-yl)indol-1-yl]-N-(2-methylpyrazol-3-yl)acetamide?
2-[5-(1,3-benzodioxol-5-yl)indol-1-yl]-N-(2-methylpyrazol-3-yl)acetamide has a molecular weight of 374.40 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1,3-benzodioxol-5-yl)indol-1-yl]-N-(2-methylpyrazol-3-yl)acetamide is sourced from PubChem (CID 31162040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).