2-[1-(benzenesulfonyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonyl]-3-(dimethylamino)prop-2-enenitrile

C₁₉H₁₈N₄O₃S — CID 154219708

About 2-[1-(benzenesulfonyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonyl]-3-(dimethylamino)prop-2-enenitrile

2-[1-(benzenesulfonyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonyl]-3-(dimethylamino)prop-2-enenitrile (PubChem CID 154219708) has the molecular formula C₁₉H₁₈N₄O₃S and a molecular weight of 382.45 g/mol. Its IUPAC name is 2-[1-(benzenesulfonyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonyl]-3-(dimethylamino)prop-2-enenitrile.

Molecular Properties

• Compound Name: 2-[1-(benzenesulfonyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonyl]-3-(dimethylamino)prop-2-enenitrile
• PubChem CID: 154219708
• Molecular Formula: C₁₉H₁₈N₄O₃S
• Molecular Weight: 382.45 g/mol
• Exact Mass: 382.11
• IUPAC Name: 2-[1-(benzenesulfonyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonyl]-3-(dimethylamino)prop-2-enenitrile
• SMILES: CN(C)C=C(C#N)C(=O)N1Cc2cnccc2C1S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C19H18N4O3S/c1-22(2)12-14(10-20)18(24)23-13-15-11-21-9-8-17(15)19(23)27(25,26)16-6-4-3-5-7-16/h3-9,11-12,19H,13H2,1-2H3
• InChIKey: RVLQGHOFKJFEHA-UHFFFAOYSA-N
• XLogP: 1.87
• TPSA: 94.37 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	382.45
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-(benzenesulfonyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonyl]-3-(dimethylamino)prop-2-enenitrile?

The IUPAC name of 2-[1-(benzenesulfonyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonyl]-3-(dimethylamino)prop-2-enenitrile (CID 154219708) is 2-[1-(benzenesulfonyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonyl]-3-(dimethylamino)prop-2-enenitrile.

What is the SMILES notation for 2-[1-(benzenesulfonyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonyl]-3-(dimethylamino)prop-2-enenitrile?

The canonical SMILES for 2-[1-(benzenesulfonyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonyl]-3-(dimethylamino)prop-2-enenitrile is CN(C)C=C(C#N)C(=O)N1Cc2cnccc2C1S(=O)(=O)c1ccccc1.

What is the InChIKey of 2-[1-(benzenesulfonyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonyl]-3-(dimethylamino)prop-2-enenitrile?

The InChIKey is RVLQGHOFKJFEHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3S/c1-22(2)12-14(10-20)18(24)23-13-15-11-21-9-8-17(15)19(23)27(25,26)16-6-4-3-5-7-16/h3-9,11-12,19H,13H2,1-2H3.

What are the key properties of 2-[1-(benzenesulfonyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonyl]-3-(dimethylamino)prop-2-enenitrile?

2-[1-(benzenesulfonyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonyl]-3-(dimethylamino)prop-2-enenitrile has a molecular weight of 382.45 g/mol, XLogP of 1.87, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(benzenesulfonyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonyl]-3-(dimethylamino)prop-2-enenitrile is sourced from PubChem (CID 154219708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154219708 — identifiers, structure, computed properties (public domain)

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