4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridin-2-yl-3H-pyrrol-2-yl]benzamide

C24H19N3O3 — CID 165020989

IUPAC4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridin-2-yl-3H-pyrrol-2-yl]benzamide
SMILESNC(=O)c1ccc(C2=NC(c3ccc4c(c3)OCCO4)=C(c3ccccn3)C2)cc1
InChIInChI=1S/C24H19N3O3/c25-24(28)16-6-4-15(5-7-16)20-14-18(19-3-1-2-10-26-19)23(27-20)17-8-9-21-22(13-17)30-12-11-29-21/h1-10,13H,11-12,14H2,(H2,25,28)
InChIKeyLDSHLHOCJJFEEO-UHFFFAOYSA-N
MW397.43 g/mol
LogP3.71
Rot. Bonds4

About 4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridin-2-yl-3H-pyrrol-2-yl]benzamide

4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridin-2-yl-3H-pyrrol-2-yl]benzamide (PubChem CID 165020989) has the molecular formula C24H19N3O3 and a molecular weight of 397.43 g/mol. Its IUPAC name is 4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridin-2-yl-3H-pyrrol-2-yl]benzamide.

Molecular Properties

Compound Name4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridin-2-yl-3H-pyrrol-2-yl]benzamide
PubChem CID165020989
Molecular FormulaC24H19N3O3
Molecular Weight397.43 g/mol
Exact Mass397.14
IUPAC Name4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridin-2-yl-3H-pyrrol-2-yl]benzamide
SMILESNC(=O)c1ccc(C2=NC(c3ccc4c(c3)OCCO4)=C(c3ccccn3)C2)cc1
InChIInChI=1S/C24H19N3O3/c25-24(28)16-6-4-15(5-7-16)20-14-18(19-3-1-2-10-26-19)23(27-20)17-8-9-21-22(13-17)30-12-11-29-21/h1-10,13H,11-12,14H2,(H2,25,28)
InChIKeyLDSHLHOCJJFEEO-UHFFFAOYSA-N
XLogP3.71
TPSA86.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridin-2-yl-3H-pyrrol-2-yl]benzamide?
The IUPAC name of 4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridin-2-yl-3H-pyrrol-2-yl]benzamide (CID 165020989) is 4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridin-2-yl-3H-pyrrol-2-yl]benzamide.
What is the SMILES notation for 4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridin-2-yl-3H-pyrrol-2-yl]benzamide?
The canonical SMILES for 4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridin-2-yl-3H-pyrrol-2-yl]benzamide is NC(=O)c1ccc(C2=NC(c3ccc4c(c3)OCCO4)=C(c3ccccn3)C2)cc1.
What is the InChIKey of 4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridin-2-yl-3H-pyrrol-2-yl]benzamide?
The InChIKey is LDSHLHOCJJFEEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O3/c25-24(28)16-6-4-15(5-7-16)20-14-18(19-3-1-2-10-26-19)23(27-20)17-8-9-21-22(13-17)30-12-11-29-21/h1-10,13H,11-12,14H2,(H2,25,28).
What are the key properties of 4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridin-2-yl-3H-pyrrol-2-yl]benzamide?
4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridin-2-yl-3H-pyrrol-2-yl]benzamide has a molecular weight of 397.43 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridin-2-yl-3H-pyrrol-2-yl]benzamide is sourced from PubChem (CID 165020989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).