2-[(2-chlorophenyl)methyl]-3-(pyridin-3-ylamino)-3H-isoindol-1-one

C20H16ClN3O — CID 5307944

IUPAC2-[(2-chlorophenyl)methyl]-3-(pyridin-3-ylamino)-3H-isoindol-1-one
SMILESO=C1c2ccccc2C(Nc2cccnc2)N1Cc1ccccc1Cl
InChIInChI=1S/C20H16ClN3O/c21-18-10-4-1-6-14(18)13-24-19(23-15-7-5-11-22-12-15)16-8-2-3-9-17(16)20(24)25/h1-12,19,23H,13H2
InChIKeyCSJUVXOLRGMDOM-UHFFFAOYSA-N
MW349.82 g/mol
LogP4.50
Rot. Bonds4

About 2-[(2-chlorophenyl)methyl]-3-(pyridin-3-ylamino)-3H-isoindol-1-one

2-[(2-chlorophenyl)methyl]-3-(pyridin-3-ylamino)-3H-isoindol-1-one (PubChem CID 5307944) has the molecular formula C20H16ClN3O and a molecular weight of 349.82 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyl]-3-(pyridin-3-ylamino)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methyl]-3-(pyridin-3-ylamino)-3H-isoindol-1-one
PubChem CID5307944
Molecular FormulaC20H16ClN3O
Molecular Weight349.82 g/mol
Exact Mass349.10
IUPAC Name2-[(2-chlorophenyl)methyl]-3-(pyridin-3-ylamino)-3H-isoindol-1-one
SMILESO=C1c2ccccc2C(Nc2cccnc2)N1Cc1ccccc1Cl
InChIInChI=1S/C20H16ClN3O/c21-18-10-4-1-6-14(18)13-24-19(23-15-7-5-11-22-12-15)16-8-2-3-9-17(16)20(24)25/h1-12,19,23H,13H2
InChIKeyCSJUVXOLRGMDOM-UHFFFAOYSA-N
XLogP4.50
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.82
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methyl]-3-(pyridin-3-ylamino)-3H-isoindol-1-one?
The IUPAC name of 2-[(2-chlorophenyl)methyl]-3-(pyridin-3-ylamino)-3H-isoindol-1-one (CID 5307944) is 2-[(2-chlorophenyl)methyl]-3-(pyridin-3-ylamino)-3H-isoindol-1-one.
What is the SMILES notation for 2-[(2-chlorophenyl)methyl]-3-(pyridin-3-ylamino)-3H-isoindol-1-one?
The canonical SMILES for 2-[(2-chlorophenyl)methyl]-3-(pyridin-3-ylamino)-3H-isoindol-1-one is O=C1c2ccccc2C(Nc2cccnc2)N1Cc1ccccc1Cl.
What is the InChIKey of 2-[(2-chlorophenyl)methyl]-3-(pyridin-3-ylamino)-3H-isoindol-1-one?
The InChIKey is CSJUVXOLRGMDOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O/c21-18-10-4-1-6-14(18)13-24-19(23-15-7-5-11-22-12-15)16-8-2-3-9-17(16)20(24)25/h1-12,19,23H,13H2.
What are the key properties of 2-[(2-chlorophenyl)methyl]-3-(pyridin-3-ylamino)-3H-isoindol-1-one?
2-[(2-chlorophenyl)methyl]-3-(pyridin-3-ylamino)-3H-isoindol-1-one has a molecular weight of 349.82 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methyl]-3-(pyridin-3-ylamino)-3H-isoindol-1-one is sourced from PubChem (CID 5307944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).