3-(3-benzyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-4,5-dihydro-1H-pyrrolo[3,4-b]pyrrol-6-one

C20H16N4O — CID 155804537

IUPAC3-(3-benzyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-4,5-dihydro-1H-pyrrolo[3,4-b]pyrrol-6-one
SMILESO=C1NCc2c(-c3cnc4[nH]cc(Cc5ccccc5)c4c3)c[nH]c21
InChIInChI=1S/C20H16N4O/c25-20-18-17(11-24-20)16(10-21-18)14-7-15-13(8-22-19(15)23-9-14)6-12-4-2-1-3-5-12/h1-5,7-10,21H,6,11H2,(H,22,23)(H,24,25)
InChIKeyQHODOVGQIJJDRT-UHFFFAOYSA-N
MW328.38 g/mol
LogP3.39
Rot. Bonds3

About 3-(3-benzyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-4,5-dihydro-1H-pyrrolo[3,4-b]pyrrol-6-one

3-(3-benzyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-4,5-dihydro-1H-pyrrolo[3,4-b]pyrrol-6-one (PubChem CID 155804537) has the molecular formula C20H16N4O and a molecular weight of 328.38 g/mol. Its IUPAC name is 3-(3-benzyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-4,5-dihydro-1H-pyrrolo[3,4-b]pyrrol-6-one.

Molecular Properties

Compound Name3-(3-benzyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-4,5-dihydro-1H-pyrrolo[3,4-b]pyrrol-6-one
PubChem CID155804537
Molecular FormulaC20H16N4O
Molecular Weight328.38 g/mol
Exact Mass328.13
IUPAC Name3-(3-benzyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-4,5-dihydro-1H-pyrrolo[3,4-b]pyrrol-6-one
SMILESO=C1NCc2c(-c3cnc4[nH]cc(Cc5ccccc5)c4c3)c[nH]c21
InChIInChI=1S/C20H16N4O/c25-20-18-17(11-24-20)16(10-21-18)14-7-15-13(8-22-19(15)23-9-14)6-12-4-2-1-3-5-12/h1-5,7-10,21H,6,11H2,(H,22,23)(H,24,25)
InChIKeyQHODOVGQIJJDRT-UHFFFAOYSA-N
XLogP3.39
TPSA73.57 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.38
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-[(5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenyl]ethanone
CID 143385170
2-[3-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]acetamide
CID 90919532
1-phenyl-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)phenyl]ethanone
CID 58065947
5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-ol
CID 133091526
N-(2,5-dimethylpyrazol-3-yl)-2-[5-(2-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]acetamide
CID 134806315
6-[(5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-1H-pyridin-2-one
CID 58087908
3-[3-[(2-fluorophenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline
CID 58086089
5-fluoro-3-(pyrimidin-5-ylmethyl)-1H-pyrrolo[2,3-b]pyridine
CID 141299053
4-[3-(2-ethylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-1H-pyridin-2-one
CID 59699815
N-[4-[3-(2-ethylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]thiohydroxylamine
CID 88967745
2-benzyl-5-methyl-4-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-thiazole
CID 57344834
2,4-difluoro-3-[(5-pyridin-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]phenol
CID 58182229

Frequently Asked Questions

What is the IUPAC name of 3-(3-benzyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-4,5-dihydro-1H-pyrrolo[3,4-b]pyrrol-6-one?
The IUPAC name of 3-(3-benzyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-4,5-dihydro-1H-pyrrolo[3,4-b]pyrrol-6-one (CID 155804537) is 3-(3-benzyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-4,5-dihydro-1H-pyrrolo[3,4-b]pyrrol-6-one.
What is the SMILES notation for 3-(3-benzyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-4,5-dihydro-1H-pyrrolo[3,4-b]pyrrol-6-one?
The canonical SMILES for 3-(3-benzyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-4,5-dihydro-1H-pyrrolo[3,4-b]pyrrol-6-one is O=C1NCc2c(-c3cnc4[nH]cc(Cc5ccccc5)c4c3)c[nH]c21.
What is the InChIKey of 3-(3-benzyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-4,5-dihydro-1H-pyrrolo[3,4-b]pyrrol-6-one?
The InChIKey is QHODOVGQIJJDRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O/c25-20-18-17(11-24-20)16(10-21-18)14-7-15-13(8-22-19(15)23-9-14)6-12-4-2-1-3-5-12/h1-5,7-10,21H,6,11H2,(H,22,23)(H,24,25).
What are the key properties of 3-(3-benzyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-4,5-dihydro-1H-pyrrolo[3,4-b]pyrrol-6-one?
3-(3-benzyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-4,5-dihydro-1H-pyrrolo[3,4-b]pyrrol-6-one has a molecular weight of 328.38 g/mol, XLogP of 3.39, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-benzyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-4,5-dihydro-1H-pyrrolo[3,4-b]pyrrol-6-one is sourced from PubChem (CID 155804537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).