N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-4-isocyanophenyl]propane-1-sulfonamide

C24H19ClN4O3S — CID 153288806

About N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-4-isocyanophenyl]propane-1-sulfonamide

N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-4-isocyanophenyl]propane-1-sulfonamide (PubChem CID 153288806) has the molecular formula C24H19ClN4O3S and a molecular weight of 478.96 g/mol. Its IUPAC name is N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-4-isocyanophenyl]propane-1-sulfonamide.

Molecular Properties

• Compound Name: N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-4-isocyanophenyl]propane-1-sulfonamide
• PubChem CID: 153288806
• Molecular Formula: C24H19ClN4O3S
• Molecular Weight: 478.96 g/mol
• Exact Mass: 478.09
• IUPAC Name: N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-4-isocyanophenyl]propane-1-sulfonamide
• SMILES: [C-]#[N+]c1ccc(NS(=O)(=O)CCC)cc1C(=O)c1c[nH]c2ncc(-c3ccc(Cl)cc3)cc12
• InChI: InChI=1S/C24H19ClN4O3S/c1-3-10-33(31,32)29-18-8-9-22(26-2)20(12-18)23(30)21-14-28-24-19(21)11-16(13-27-24)15-4-6-17(25)7-5-15/h4-9,11-14,29H,3,10H2,1H3,(H,27,28)
• InChIKey: DIMJOLLPAYECKI-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 96.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.96
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-4-isocyanophenyl]propane-1-sulfonamide?

The IUPAC name of N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-4-isocyanophenyl]propane-1-sulfonamide (CID 153288806) is N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-4-isocyanophenyl]propane-1-sulfonamide.

What is the SMILES notation for N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-4-isocyanophenyl]propane-1-sulfonamide?

The canonical SMILES for N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-4-isocyanophenyl]propane-1-sulfonamide is [C-]#[N+]c1ccc(NS(=O)(=O)CCC)cc1C(=O)c1c[nH]c2ncc(-c3ccc(Cl)cc3)cc12.

What is the InChIKey of N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-4-isocyanophenyl]propane-1-sulfonamide?

The InChIKey is DIMJOLLPAYECKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN4O3S/c1-3-10-33(31,32)29-18-8-9-22(26-2)20(12-18)23(30)21-14-28-24-19(21)11-16(13-27-24)15-4-6-17(25)7-5-15/h4-9,11-14,29H,3,10H2,1H3,(H,27,28).

What are the key properties of N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-4-isocyanophenyl]propane-1-sulfonamide?

N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-4-isocyanophenyl]propane-1-sulfonamide has a molecular weight of 478.96 g/mol, XLogP of 5.82, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-4-isocyanophenyl]propane-1-sulfonamide is sourced from PubChem (CID 153288806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).