N-[1-(1H-indol-3-yl)-3-[(5-isoquinolin-6-yl-3-pyridinyl)oxy]propan-2-yl]-2-nitrobenzenesulfonamide

C31H25N5O5S — CID 22607282

About N-[1-(1H-indol-3-yl)-3-[(5-isoquinolin-6-yl-3-pyridinyl)oxy]propan-2-yl]-2-nitrobenzenesulfonamide

N-[1-(1H-indol-3-yl)-3-[(5-isoquinolin-6-yl-3-pyridinyl)oxy]propan-2-yl]-2-nitrobenzenesulfonamide (PubChem CID 22607282) has the molecular formula C31H25N5O5S and a molecular weight of 579.64 g/mol. Its IUPAC name is N-[1-(1H-indol-3-yl)-3-[(5-isoquinolin-6-yl-3-pyridinyl)oxy]propan-2-yl]-2-nitrobenzenesulfonamide.

Molecular Properties

• Compound Name: N-[1-(1H-indol-3-yl)-3-[(5-isoquinolin-6-yl-3-pyridinyl)oxy]propan-2-yl]-2-nitrobenzenesulfonamide
• PubChem CID: 22607282
• Molecular Formula: C31H25N5O5S
• Molecular Weight: 579.64 g/mol
• Exact Mass: 579.16
• IUPAC Name: N-[1-(1H-indol-3-yl)-3-[(5-isoquinolin-6-yl-3-pyridinyl)oxy]propan-2-yl]-2-nitrobenzenesulfonamide
• SMILES: O=[N+]([O-])c1ccccc1S(=O)(=O)NC(COc1cncc(-c2ccc3cnccc3c2)c1)Cc1c[nH]c2ccccc12
• InChI: InChI=1S/C31H25N5O5S/c37-36(38)30-7-3-4-8-31(30)42(39,40)35-26(14-25-18-34-29-6-2-1-5-28(25)29)20-41-27-15-24(17-33-19-27)21-9-10-23-16-32-12-11-22(23)13-21/h1-13,15-19,26,34-35H,14,20H2
• InChIKey: DUOXCGKSVGKVIU-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 140.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.64
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-(1H-indol-3-yl)-3-[(5-isoquinolin-6-yl-3-pyridinyl)oxy]propan-2-yl]-2-nitrobenzenesulfonamide?

The IUPAC name of N-[1-(1H-indol-3-yl)-3-[(5-isoquinolin-6-yl-3-pyridinyl)oxy]propan-2-yl]-2-nitrobenzenesulfonamide (CID 22607282) is N-[1-(1H-indol-3-yl)-3-[(5-isoquinolin-6-yl-3-pyridinyl)oxy]propan-2-yl]-2-nitrobenzenesulfonamide.

What is the SMILES notation for N-[1-(1H-indol-3-yl)-3-[(5-isoquinolin-6-yl-3-pyridinyl)oxy]propan-2-yl]-2-nitrobenzenesulfonamide?

The canonical SMILES for N-[1-(1H-indol-3-yl)-3-[(5-isoquinolin-6-yl-3-pyridinyl)oxy]propan-2-yl]-2-nitrobenzenesulfonamide is O=[N+]([O-])c1ccccc1S(=O)(=O)NC(COc1cncc(-c2ccc3cnccc3c2)c1)Cc1c[nH]c2ccccc12.

What is the InChIKey of N-[1-(1H-indol-3-yl)-3-[(5-isoquinolin-6-yl-3-pyridinyl)oxy]propan-2-yl]-2-nitrobenzenesulfonamide?

The InChIKey is DUOXCGKSVGKVIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25N5O5S/c37-36(38)30-7-3-4-8-31(30)42(39,40)35-26(14-25-18-34-29-6-2-1-5-28(25)29)20-41-27-15-24(17-33-19-27)21-9-10-23-16-32-12-11-22(23)13-21/h1-13,15-19,26,34-35H,14,20H2.

What are the key properties of N-[1-(1H-indol-3-yl)-3-[(5-isoquinolin-6-yl-3-pyridinyl)oxy]propan-2-yl]-2-nitrobenzenesulfonamide?

N-[1-(1H-indol-3-yl)-3-[(5-isoquinolin-6-yl-3-pyridinyl)oxy]propan-2-yl]-2-nitrobenzenesulfonamide has a molecular weight of 579.64 g/mol, XLogP of 5.65, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(1H-indol-3-yl)-3-[(5-isoquinolin-6-yl-3-pyridinyl)oxy]propan-2-yl]-2-nitrobenzenesulfonamide is sourced from PubChem (CID 22607282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).