2-[2-(3-but-1-enylphenyl)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one

C22H21N3O — CID 72652926

About 2-[2-(3-but-1-enylphenyl)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one

2-[2-(3-but-1-enylphenyl)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (PubChem CID 72652926) has the molecular formula C22H21N3O and a molecular weight of 343.43 g/mol. Its IUPAC name is 2-[2-(3-but-1-enylphenyl)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one.

Molecular Properties

• Compound Name: 2-[2-(3-but-1-enylphenyl)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
• PubChem CID: 72652926
• Molecular Formula: C22H21N3O
• Molecular Weight: 343.43 g/mol
• Exact Mass: 343.17
• IUPAC Name: 2-[2-(3-but-1-enylphenyl)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
• SMILES: CCC=Cc1cccc(-c2cc(-c3cc4c([nH]3)CCNC4=O)ccn2)c1
• InChI: InChI=1S/C22H21N3O/c1-2-3-5-15-6-4-7-16(12-15)20-13-17(8-10-23-20)21-14-18-19(25-21)9-11-24-22(18)26/h3-8,10,12-14,25H,2,9,11H2,1H3,(H,24,26)
• InChIKey: WBIZKCGJUVKCRY-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 57.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	343.43
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-but-1-enylphenyl)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?

The IUPAC name of 2-[2-(3-but-1-enylphenyl)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (CID 72652926) is 2-[2-(3-but-1-enylphenyl)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one.

What is the SMILES notation for 2-[2-(3-but-1-enylphenyl)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?

The canonical SMILES for 2-[2-(3-but-1-enylphenyl)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is CCC=Cc1cccc(-c2cc(-c3cc4c([nH]3)CCNC4=O)ccn2)c1.

What is the InChIKey of 2-[2-(3-but-1-enylphenyl)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?

The InChIKey is WBIZKCGJUVKCRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O/c1-2-3-5-15-6-4-7-16(12-15)20-13-17(8-10-23-20)21-14-18-19(25-21)9-11-24-22(18)26/h3-8,10,12-14,25H,2,9,11H2,1H3,(H,24,26).

What are the key properties of 2-[2-(3-but-1-enylphenyl)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?

2-[2-(3-but-1-enylphenyl)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one has a molecular weight of 343.43 g/mol, XLogP of 4.45, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(3-but-1-enylphenyl)-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is sourced from PubChem (CID 72652926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).