2-(4-methoxyphenyl)-3-(pyridin-3-ylamino)inden-1-one

C21H16N2O2 — CID 22433028

IUPAC2-(4-methoxyphenyl)-3-(pyridin-3-ylamino)inden-1-one
SMILESCOc1ccc(C2=C(Nc3cccnc3)c3ccccc3C2=O)cc1
InChIInChI=1S/C21H16N2O2/c1-25-16-10-8-14(9-11-16)19-20(23-15-5-4-12-22-13-15)17-6-2-3-7-18(17)21(19)24/h2-13,23H,1H3
InChIKeyKAPAONNLZZQLHK-UHFFFAOYSA-N
MW328.37 g/mol
LogP4.27
Rot. Bonds4

About 2-(4-methoxyphenyl)-3-(pyridin-3-ylamino)inden-1-one

2-(4-methoxyphenyl)-3-(pyridin-3-ylamino)inden-1-one (PubChem CID 22433028) has the molecular formula C21H16N2O2 and a molecular weight of 328.37 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-3-(pyridin-3-ylamino)inden-1-one.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-3-(pyridin-3-ylamino)inden-1-one
PubChem CID22433028
Molecular FormulaC21H16N2O2
Molecular Weight328.37 g/mol
Exact Mass328.12
IUPAC Name2-(4-methoxyphenyl)-3-(pyridin-3-ylamino)inden-1-one
SMILESCOc1ccc(C2=C(Nc3cccnc3)c3ccccc3C2=O)cc1
InChIInChI=1S/C21H16N2O2/c1-25-16-10-8-14(9-11-16)19-20(23-15-5-4-12-22-13-15)17-6-2-3-7-18(17)21(19)24/h2-13,23H,1H3
InChIKeyKAPAONNLZZQLHK-UHFFFAOYSA-N
XLogP4.27
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-3-(pyridin-3-ylamino)inden-1-one?
The IUPAC name of 2-(4-methoxyphenyl)-3-(pyridin-3-ylamino)inden-1-one (CID 22433028) is 2-(4-methoxyphenyl)-3-(pyridin-3-ylamino)inden-1-one.
What is the SMILES notation for 2-(4-methoxyphenyl)-3-(pyridin-3-ylamino)inden-1-one?
The canonical SMILES for 2-(4-methoxyphenyl)-3-(pyridin-3-ylamino)inden-1-one is COc1ccc(C2=C(Nc3cccnc3)c3ccccc3C2=O)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-3-(pyridin-3-ylamino)inden-1-one?
The InChIKey is KAPAONNLZZQLHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O2/c1-25-16-10-8-14(9-11-16)19-20(23-15-5-4-12-22-13-15)17-6-2-3-7-18(17)21(19)24/h2-13,23H,1H3.
What are the key properties of 2-(4-methoxyphenyl)-3-(pyridin-3-ylamino)inden-1-one?
2-(4-methoxyphenyl)-3-(pyridin-3-ylamino)inden-1-one has a molecular weight of 328.37 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-3-(pyridin-3-ylamino)inden-1-one is sourced from PubChem (CID 22433028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).