1-(benzenesulfonyl)-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]pyrrolo[3,2-b]pyridine;formic acid

C₂₀H₂₃N₃O₄S — CID 157153001

About 1-(benzenesulfonyl)-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]pyrrolo[3,2-b]pyridine;formic acid

1-(benzenesulfonyl)-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]pyrrolo[3,2-b]pyridine;formic acid (PubChem CID 157153001) has the molecular formula C₂₀H₂₃N₃O₄S and a molecular weight of 401.49 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]pyrrolo[3,2-b]pyridine;formic acid.

Molecular Properties

• Compound Name: 1-(benzenesulfonyl)-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]pyrrolo[3,2-b]pyridine;formic acid
• PubChem CID: 157153001
• Molecular Formula: C₂₀H₂₃N₃O₄S
• Molecular Weight: 401.49 g/mol
• Exact Mass: 401.14
• IUPAC Name: 1-(benzenesulfonyl)-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]pyrrolo[3,2-b]pyridine;formic acid
• SMILES: CN1CCC[C@@H]1Cc1cn(S(=O)(=O)c2ccccc2)c2cccnc12.O=CO
• InChI: InChI=1S/C19H21N3O2S.CH2O2/c1-21-12-6-7-16(21)13-15-14-22(18-10-5-11-20-19(15)18)25(23,24)17-8-3-2-4-9-17;2-1-3/h2-5,8-11,14,16H,6-7,12-13H2,1H3;1H,(H,2,3)/t16-;/m1./s1
• InChIKey: ALLXTMZVMDDVMJ-PKLMIRHRSA-N
• XLogP: 2.61
• TPSA: 92.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.49
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]pyrrolo[3,2-b]pyridine;formic acid?

The IUPAC name of 1-(benzenesulfonyl)-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]pyrrolo[3,2-b]pyridine;formic acid (CID 157153001) is 1-(benzenesulfonyl)-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]pyrrolo[3,2-b]pyridine;formic acid.

What is the SMILES notation for 1-(benzenesulfonyl)-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]pyrrolo[3,2-b]pyridine;formic acid?

The canonical SMILES for 1-(benzenesulfonyl)-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]pyrrolo[3,2-b]pyridine;formic acid is CN1CCC[C@@H]1Cc1cn(S(=O)(=O)c2ccccc2)c2cccnc12.O=CO.

What is the InChIKey of 1-(benzenesulfonyl)-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]pyrrolo[3,2-b]pyridine;formic acid?

The InChIKey is ALLXTMZVMDDVMJ-PKLMIRHRSA-N. The full InChI is InChI=1S/C19H21N3O2S.CH2O2/c1-21-12-6-7-16(21)13-15-14-22(18-10-5-11-20-19(15)18)25(23,24)17-8-3-2-4-9-17;2-1-3/h2-5,8-11,14,16H,6-7,12-13H2,1H3;1H,(H,2,3)/t16-;/m1./s1.

What are the key properties of 1-(benzenesulfonyl)-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]pyrrolo[3,2-b]pyridine;formic acid?

1-(benzenesulfonyl)-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]pyrrolo[3,2-b]pyridine;formic acid has a molecular weight of 401.49 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(benzenesulfonyl)-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]pyrrolo[3,2-b]pyridine;formic acid is sourced from PubChem (CID 157153001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157153001 — identifiers, structure, computed properties (public domain)

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