N-(1,3-benzodioxol-5-yl)-2-(1H-indol-3-yl)-2-oxoacetamide

C17H12N2O4 — CID 7117369

IUPACN-(1,3-benzodioxol-5-yl)-2-(1H-indol-3-yl)-2-oxoacetamide
SMILESO=C(Nc1ccc2c(c1)OCO2)C(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C17H12N2O4/c20-16(12-8-18-13-4-2-1-3-11(12)13)17(21)19-10-5-6-14-15(7-10)23-9-22-14/h1-8,18H,9H2,(H,19,21)
InChIKeyMDZCCLVFXDGKDZ-UHFFFAOYSA-N
MW308.29 g/mol
LogP2.72
Rot. Bonds3

About N-(1,3-benzodioxol-5-yl)-2-(1H-indol-3-yl)-2-oxoacetamide

N-(1,3-benzodioxol-5-yl)-2-(1H-indol-3-yl)-2-oxoacetamide (PubChem CID 7117369) has the molecular formula C17H12N2O4 and a molecular weight of 308.29 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-(1H-indol-3-yl)-2-oxoacetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-(1H-indol-3-yl)-2-oxoacetamide
PubChem CID7117369
Molecular FormulaC17H12N2O4
Molecular Weight308.29 g/mol
Exact Mass308.08
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-(1H-indol-3-yl)-2-oxoacetamide
SMILESO=C(Nc1ccc2c(c1)OCO2)C(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C17H12N2O4/c20-16(12-8-18-13-4-2-1-3-11(12)13)17(21)19-10-5-6-14-15(7-10)23-9-22-14/h1-8,18H,9H2,(H,19,21)
InChIKeyMDZCCLVFXDGKDZ-UHFFFAOYSA-N
XLogP2.72
TPSA80.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(1H-indol-3-yl)-2-oxoacetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(1H-indol-3-yl)-2-oxoacetamide (CID 7117369) is N-(1,3-benzodioxol-5-yl)-2-(1H-indol-3-yl)-2-oxoacetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-(1H-indol-3-yl)-2-oxoacetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-(1H-indol-3-yl)-2-oxoacetamide is O=C(Nc1ccc2c(c1)OCO2)C(=O)c1c[nH]c2ccccc12.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-(1H-indol-3-yl)-2-oxoacetamide?
The InChIKey is MDZCCLVFXDGKDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O4/c20-16(12-8-18-13-4-2-1-3-11(12)13)17(21)19-10-5-6-14-15(7-10)23-9-22-14/h1-8,18H,9H2,(H,19,21).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-(1H-indol-3-yl)-2-oxoacetamide?
N-(1,3-benzodioxol-5-yl)-2-(1H-indol-3-yl)-2-oxoacetamide has a molecular weight of 308.29 g/mol, XLogP of 2.72, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-(1H-indol-3-yl)-2-oxoacetamide is sourced from PubChem (CID 7117369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).