3-(1,3-benzodioxol-5-yl)-3-pyridin-3-ylisoindol-1-amine

C20H15N3O2 — CID 68686087

IUPAC3-(1,3-benzodioxol-5-yl)-3-pyridin-3-ylisoindol-1-amine
SMILESNC1=NC(c2cccnc2)(c2ccc3c(c2)OCO3)c2ccccc21
InChIInChI=1S/C20H15N3O2/c21-19-15-5-1-2-6-16(15)20(23-19,14-4-3-9-22-11-14)13-7-8-17-18(10-13)25-12-24-17/h1-11H,12H2,(H2,21,23)
InChIKeyYTIKTFVGJLETES-UHFFFAOYSA-N
MW329.36 g/mol
LogP2.82
Rot. Bonds2

About 3-(1,3-benzodioxol-5-yl)-3-pyridin-3-ylisoindol-1-amine

3-(1,3-benzodioxol-5-yl)-3-pyridin-3-ylisoindol-1-amine (PubChem CID 68686087) has the molecular formula C20H15N3O2 and a molecular weight of 329.36 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-3-pyridin-3-ylisoindol-1-amine.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-3-pyridin-3-ylisoindol-1-amine
PubChem CID68686087
Molecular FormulaC20H15N3O2
Molecular Weight329.36 g/mol
Exact Mass329.12
IUPAC Name3-(1,3-benzodioxol-5-yl)-3-pyridin-3-ylisoindol-1-amine
SMILESNC1=NC(c2cccnc2)(c2ccc3c(c2)OCO3)c2ccccc21
InChIInChI=1S/C20H15N3O2/c21-19-15-5-1-2-6-16(15)20(23-19,14-4-3-9-22-11-14)13-7-8-17-18(10-13)25-12-24-17/h1-11H,12H2,(H2,21,23)
InChIKeyYTIKTFVGJLETES-UHFFFAOYSA-N
XLogP2.82
TPSA69.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-3-pyridin-3-ylisoindol-1-amine?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-3-pyridin-3-ylisoindol-1-amine (CID 68686087) is 3-(1,3-benzodioxol-5-yl)-3-pyridin-3-ylisoindol-1-amine.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-3-pyridin-3-ylisoindol-1-amine?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-3-pyridin-3-ylisoindol-1-amine is NC1=NC(c2cccnc2)(c2ccc3c(c2)OCO3)c2ccccc21.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-3-pyridin-3-ylisoindol-1-amine?
The InChIKey is YTIKTFVGJLETES-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O2/c21-19-15-5-1-2-6-16(15)20(23-19,14-4-3-9-22-11-14)13-7-8-17-18(10-13)25-12-24-17/h1-11H,12H2,(H2,21,23).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-3-pyridin-3-ylisoindol-1-amine?
3-(1,3-benzodioxol-5-yl)-3-pyridin-3-ylisoindol-1-amine has a molecular weight of 329.36 g/mol, XLogP of 2.82, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-3-pyridin-3-ylisoindol-1-amine is sourced from PubChem (CID 68686087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).