N-[[1-(benzenesulfonyl)indol-3-yl]methyl]-N'-(4-methoxyquinolin-2-yl)propane-1,3-diamine

C28H28N4O3S — CID 10185400

About N-[[1-(benzenesulfonyl)indol-3-yl]methyl]-N'-(4-methoxyquinolin-2-yl)propane-1,3-diamine

N-[[1-(benzenesulfonyl)indol-3-yl]methyl]-N'-(4-methoxyquinolin-2-yl)propane-1,3-diamine (PubChem CID 10185400) has the molecular formula C28H28N4O3S and a molecular weight of 500.62 g/mol. Its IUPAC name is N-[[1-(benzenesulfonyl)indol-3-yl]methyl]-N'-(4-methoxyquinolin-2-yl)propane-1,3-diamine.

Molecular Properties

• Compound Name: N-[[1-(benzenesulfonyl)indol-3-yl]methyl]-N'-(4-methoxyquinolin-2-yl)propane-1,3-diamine
• PubChem CID: 10185400
• Molecular Formula: C28H28N4O3S
• Molecular Weight: 500.62 g/mol
• Exact Mass: 500.19
• IUPAC Name: N-[[1-(benzenesulfonyl)indol-3-yl]methyl]-N'-(4-methoxyquinolin-2-yl)propane-1,3-diamine
• SMILES: COc1cc(NCCCNCc2cn(S(=O)(=O)c3ccccc3)c3ccccc23)nc2ccccc12
• InChI: InChI=1S/C28H28N4O3S/c1-35-27-18-28(31-25-14-7-5-13-24(25)27)30-17-9-16-29-19-21-20-32(26-15-8-6-12-23(21)26)36(33,34)22-10-3-2-4-11-22/h2-8,10-15,18,20,29H,9,16-17,19H2,1H3,(H,30,31)
• InChIKey: WHXAWKLKHDULNZ-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 85.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.62
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[1-(benzenesulfonyl)indol-3-yl]methyl]-N'-(4-methoxyquinolin-2-yl)propane-1,3-diamine?

The IUPAC name of N-[[1-(benzenesulfonyl)indol-3-yl]methyl]-N'-(4-methoxyquinolin-2-yl)propane-1,3-diamine (CID 10185400) is N-[[1-(benzenesulfonyl)indol-3-yl]methyl]-N'-(4-methoxyquinolin-2-yl)propane-1,3-diamine.

What is the SMILES notation for N-[[1-(benzenesulfonyl)indol-3-yl]methyl]-N'-(4-methoxyquinolin-2-yl)propane-1,3-diamine?

The canonical SMILES for N-[[1-(benzenesulfonyl)indol-3-yl]methyl]-N'-(4-methoxyquinolin-2-yl)propane-1,3-diamine is COc1cc(NCCCNCc2cn(S(=O)(=O)c3ccccc3)c3ccccc23)nc2ccccc12.

What is the InChIKey of N-[[1-(benzenesulfonyl)indol-3-yl]methyl]-N'-(4-methoxyquinolin-2-yl)propane-1,3-diamine?

The InChIKey is WHXAWKLKHDULNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O3S/c1-35-27-18-28(31-25-14-7-5-13-24(25)27)30-17-9-16-29-19-21-20-32(26-15-8-6-12-23(21)26)36(33,34)22-10-3-2-4-11-22/h2-8,10-15,18,20,29H,9,16-17,19H2,1H3,(H,30,31).

What are the key properties of N-[[1-(benzenesulfonyl)indol-3-yl]methyl]-N'-(4-methoxyquinolin-2-yl)propane-1,3-diamine?

N-[[1-(benzenesulfonyl)indol-3-yl]methyl]-N'-(4-methoxyquinolin-2-yl)propane-1,3-diamine has a molecular weight of 500.62 g/mol, XLogP of 5.03, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-(benzenesulfonyl)indol-3-yl]methyl]-N'-(4-methoxyquinolin-2-yl)propane-1,3-diamine is sourced from PubChem (CID 10185400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).