5-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-methyl-3H-isoindol-1-one

C16H12ClN3O — CID 155777191

IUPAC5-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-methyl-3H-isoindol-1-one
SMILESCN1Cc2cc(-c3c[nH]c4ncc(Cl)cc34)ccc2C1=O
InChIInChI=1S/C16H12ClN3O/c1-20-8-10-4-9(2-3-12(10)16(20)21)14-7-19-15-13(14)5-11(17)6-18-15/h2-7H,8H2,1H3,(H,18,19)
InChIKeyIKSNVKISZKIQBV-UHFFFAOYSA-N
MW297.75 g/mol
LogP3.47
Rot. Bonds1

About 5-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-methyl-3H-isoindol-1-one

5-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-methyl-3H-isoindol-1-one (PubChem CID 155777191) has the molecular formula C16H12ClN3O and a molecular weight of 297.75 g/mol. Its IUPAC name is 5-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-methyl-3H-isoindol-1-one.

Molecular Properties

Compound Name5-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-methyl-3H-isoindol-1-one
PubChem CID155777191
Molecular FormulaC16H12ClN3O
Molecular Weight297.75 g/mol
Exact Mass297.07
IUPAC Name5-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-methyl-3H-isoindol-1-one
SMILESCN1Cc2cc(-c3c[nH]c4ncc(Cl)cc34)ccc2C1=O
InChIInChI=1S/C16H12ClN3O/c1-20-8-10-4-9(2-3-12(10)16(20)21)14-7-19-15-13(14)5-11(17)6-18-15/h2-7H,8H2,1H3,(H,18,19)
InChIKeyIKSNVKISZKIQBV-UHFFFAOYSA-N
XLogP3.47
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.75
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-methyl-3H-isoindol-1-one?
The IUPAC name of 5-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-methyl-3H-isoindol-1-one (CID 155777191) is 5-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-methyl-3H-isoindol-1-one.
What is the SMILES notation for 5-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-methyl-3H-isoindol-1-one?
The canonical SMILES for 5-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-methyl-3H-isoindol-1-one is CN1Cc2cc(-c3c[nH]c4ncc(Cl)cc34)ccc2C1=O.
What is the InChIKey of 5-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-methyl-3H-isoindol-1-one?
The InChIKey is IKSNVKISZKIQBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3O/c1-20-8-10-4-9(2-3-12(10)16(20)21)14-7-19-15-13(14)5-11(17)6-18-15/h2-7H,8H2,1H3,(H,18,19).
What are the key properties of 5-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-methyl-3H-isoindol-1-one?
5-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-methyl-3H-isoindol-1-one has a molecular weight of 297.75 g/mol, XLogP of 3.47, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-methyl-3H-isoindol-1-one is sourced from PubChem (CID 155777191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).