1-[5-(2-aminophenyl)-1-(1,3-benzodioxol-5-yl)-2-methylpyrrol-3-yl]ethanone

C20H18N2O3 — CID 155809164

IUPAC1-[5-(2-aminophenyl)-1-(1,3-benzodioxol-5-yl)-2-methylpyrrol-3-yl]ethanone
SMILESCC(=O)c1cc(-c2ccccc2N)n(-c2ccc3c(c2)OCO3)c1C
InChIInChI=1S/C20H18N2O3/c1-12-16(13(2)23)10-18(15-5-3-4-6-17(15)21)22(12)14-7-8-19-20(9-14)25-11-24-19/h3-10H,11,21H2,1-2H3
InChIKeyFCTAZZXMYFKRSF-UHFFFAOYSA-N
MW334.38 g/mol
LogP3.97
Rot. Bonds3

About 1-[5-(2-aminophenyl)-1-(1,3-benzodioxol-5-yl)-2-methylpyrrol-3-yl]ethanone

1-[5-(2-aminophenyl)-1-(1,3-benzodioxol-5-yl)-2-methylpyrrol-3-yl]ethanone (PubChem CID 155809164) has the molecular formula C20H18N2O3 and a molecular weight of 334.38 g/mol. Its IUPAC name is 1-[5-(2-aminophenyl)-1-(1,3-benzodioxol-5-yl)-2-methylpyrrol-3-yl]ethanone.

Molecular Properties

Compound Name1-[5-(2-aminophenyl)-1-(1,3-benzodioxol-5-yl)-2-methylpyrrol-3-yl]ethanone
PubChem CID155809164
Molecular FormulaC20H18N2O3
Molecular Weight334.38 g/mol
Exact Mass334.13
IUPAC Name1-[5-(2-aminophenyl)-1-(1,3-benzodioxol-5-yl)-2-methylpyrrol-3-yl]ethanone
SMILESCC(=O)c1cc(-c2ccccc2N)n(-c2ccc3c(c2)OCO3)c1C
InChIInChI=1S/C20H18N2O3/c1-12-16(13(2)23)10-18(15-5-3-4-6-17(15)21)22(12)14-7-8-19-20(9-14)25-11-24-19/h3-10H,11,21H2,1-2H3
InChIKeyFCTAZZXMYFKRSF-UHFFFAOYSA-N
XLogP3.97
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-aminophenyl)-1-(1,3-benzodioxol-5-yl)-2-methylpyrrol-3-yl]ethanone?
The IUPAC name of 1-[5-(2-aminophenyl)-1-(1,3-benzodioxol-5-yl)-2-methylpyrrol-3-yl]ethanone (CID 155809164) is 1-[5-(2-aminophenyl)-1-(1,3-benzodioxol-5-yl)-2-methylpyrrol-3-yl]ethanone.
What is the SMILES notation for 1-[5-(2-aminophenyl)-1-(1,3-benzodioxol-5-yl)-2-methylpyrrol-3-yl]ethanone?
The canonical SMILES for 1-[5-(2-aminophenyl)-1-(1,3-benzodioxol-5-yl)-2-methylpyrrol-3-yl]ethanone is CC(=O)c1cc(-c2ccccc2N)n(-c2ccc3c(c2)OCO3)c1C.
What is the InChIKey of 1-[5-(2-aminophenyl)-1-(1,3-benzodioxol-5-yl)-2-methylpyrrol-3-yl]ethanone?
The InChIKey is FCTAZZXMYFKRSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O3/c1-12-16(13(2)23)10-18(15-5-3-4-6-17(15)21)22(12)14-7-8-19-20(9-14)25-11-24-19/h3-10H,11,21H2,1-2H3.
What are the key properties of 1-[5-(2-aminophenyl)-1-(1,3-benzodioxol-5-yl)-2-methylpyrrol-3-yl]ethanone?
1-[5-(2-aminophenyl)-1-(1,3-benzodioxol-5-yl)-2-methylpyrrol-3-yl]ethanone has a molecular weight of 334.38 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-aminophenyl)-1-(1,3-benzodioxol-5-yl)-2-methylpyrrol-3-yl]ethanone is sourced from PubChem (CID 155809164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).