1-[3-[[3-[2-(dimethylamino)ethyl]-5-(methylsulfamoylmethyl)-1H-indol-2-yl]methyl]-1H-indol-5-yl]-N-methylmethanesulfonamide

C25H33N5O4S2 — CID 169438957

About 1-[3-[[3-[2-(dimethylamino)ethyl]-5-(methylsulfamoylmethyl)-1H-indol-2-yl]methyl]-1H-indol-5-yl]-N-methylmethanesulfonamide

1-[3-[[3-[2-(dimethylamino)ethyl]-5-(methylsulfamoylmethyl)-1H-indol-2-yl]methyl]-1H-indol-5-yl]-N-methylmethanesulfonamide (PubChem CID 169438957) has the molecular formula C25H33N5O4S2 and a molecular weight of 531.70 g/mol. Its IUPAC name is 1-[3-[[3-[2-(dimethylamino)ethyl]-5-(methylsulfamoylmethyl)-1H-indol-2-yl]methyl]-1H-indol-5-yl]-N-methylmethanesulfonamide.

Molecular Properties

• Compound Name: 1-[3-[[3-[2-(dimethylamino)ethyl]-5-(methylsulfamoylmethyl)-1H-indol-2-yl]methyl]-1H-indol-5-yl]-N-methylmethanesulfonamide
• PubChem CID: 169438957
• Molecular Formula: C25H33N5O4S2
• Molecular Weight: 531.70 g/mol
• Exact Mass: 531.20
• IUPAC Name: 1-[3-[[3-[2-(dimethylamino)ethyl]-5-(methylsulfamoylmethyl)-1H-indol-2-yl]methyl]-1H-indol-5-yl]-N-methylmethanesulfonamide
• SMILES: CNS(=O)(=O)Cc1ccc2[nH]cc(Cc3[nH]c4ccc(CS(=O)(=O)NC)cc4c3CCN(C)C)c2c1
• InChI: InChI=1S/C25H33N5O4S2/c1-26-35(31,32)15-17-5-7-23-21(11-17)19(14-28-23)13-25-20(9-10-30(3)4)22-12-18(6-8-24(22)29-25)16-36(33,34)27-2/h5-8,11-12,14,26-29H,9-10,13,15-16H2,1-4H3
• InChIKey: SZJAPOYVESASQE-UHFFFAOYSA-N
• XLogP: 2.44
• TPSA: 127.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.70
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[3-[2-(dimethylamino)ethyl]-5-(methylsulfamoylmethyl)-1H-indol-2-yl]methyl]-1H-indol-5-yl]-N-methylmethanesulfonamide?

The IUPAC name of 1-[3-[[3-[2-(dimethylamino)ethyl]-5-(methylsulfamoylmethyl)-1H-indol-2-yl]methyl]-1H-indol-5-yl]-N-methylmethanesulfonamide (CID 169438957) is 1-[3-[[3-[2-(dimethylamino)ethyl]-5-(methylsulfamoylmethyl)-1H-indol-2-yl]methyl]-1H-indol-5-yl]-N-methylmethanesulfonamide.

What is the SMILES notation for 1-[3-[[3-[2-(dimethylamino)ethyl]-5-(methylsulfamoylmethyl)-1H-indol-2-yl]methyl]-1H-indol-5-yl]-N-methylmethanesulfonamide?

The canonical SMILES for 1-[3-[[3-[2-(dimethylamino)ethyl]-5-(methylsulfamoylmethyl)-1H-indol-2-yl]methyl]-1H-indol-5-yl]-N-methylmethanesulfonamide is CNS(=O)(=O)Cc1ccc2[nH]cc(Cc3[nH]c4ccc(CS(=O)(=O)NC)cc4c3CCN(C)C)c2c1.

What is the InChIKey of 1-[3-[[3-[2-(dimethylamino)ethyl]-5-(methylsulfamoylmethyl)-1H-indol-2-yl]methyl]-1H-indol-5-yl]-N-methylmethanesulfonamide?

The InChIKey is SZJAPOYVESASQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O4S2/c1-26-35(31,32)15-17-5-7-23-21(11-17)19(14-28-23)13-25-20(9-10-30(3)4)22-12-18(6-8-24(22)29-25)16-36(33,34)27-2/h5-8,11-12,14,26-29H,9-10,13,15-16H2,1-4H3.

What are the key properties of 1-[3-[[3-[2-(dimethylamino)ethyl]-5-(methylsulfamoylmethyl)-1H-indol-2-yl]methyl]-1H-indol-5-yl]-N-methylmethanesulfonamide?

1-[3-[[3-[2-(dimethylamino)ethyl]-5-(methylsulfamoylmethyl)-1H-indol-2-yl]methyl]-1H-indol-5-yl]-N-methylmethanesulfonamide has a molecular weight of 531.70 g/mol, XLogP of 2.44, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[3-[2-(dimethylamino)ethyl]-5-(methylsulfamoylmethyl)-1H-indol-2-yl]methyl]-1H-indol-5-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 169438957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).