N-[4-[2-[[2-(2,3-dihydro-1H-indol-5-yl)-2-hydroxyethyl]amino]ethyl]phenyl]-4-(5-pentyl-1,2,4-oxadiazol-3-yl)benzenesulfonamide

C31H37N5O4S — CID 19711330

About N-[4-[2-[[2-(2,3-dihydro-1H-indol-5-yl)-2-hydroxyethyl]amino]ethyl]phenyl]-4-(5-pentyl-1,2,4-oxadiazol-3-yl)benzenesulfonamide

N-[4-[2-[[2-(2,3-dihydro-1H-indol-5-yl)-2-hydroxyethyl]amino]ethyl]phenyl]-4-(5-pentyl-1,2,4-oxadiazol-3-yl)benzenesulfonamide (PubChem CID 19711330) has the molecular formula C31H37N5O4S and a molecular weight of 575.74 g/mol. Its IUPAC name is N-[4-[2-[[2-(2,3-dihydro-1H-indol-5-yl)-2-hydroxyethyl]amino]ethyl]phenyl]-4-(5-pentyl-1,2,4-oxadiazol-3-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: N-[4-[2-[[2-(2,3-dihydro-1H-indol-5-yl)-2-hydroxyethyl]amino]ethyl]phenyl]-4-(5-pentyl-1,2,4-oxadiazol-3-yl)benzenesulfonamide
• PubChem CID: 19711330
• Molecular Formula: C31H37N5O4S
• Molecular Weight: 575.74 g/mol
• Exact Mass: 575.26
• IUPAC Name: N-[4-[2-[[2-(2,3-dihydro-1H-indol-5-yl)-2-hydroxyethyl]amino]ethyl]phenyl]-4-(5-pentyl-1,2,4-oxadiazol-3-yl)benzenesulfonamide
• SMILES: CCCCCc1nc(-c2ccc(S(=O)(=O)Nc3ccc(CCNCC(O)c4ccc5c(c4)CCN5)cc3)cc2)no1
• InChI: InChI=1S/C31H37N5O4S/c1-2-3-4-5-30-34-31(35-40-30)23-8-13-27(14-9-23)41(38,39)36-26-11-6-22(7-12-26)16-18-32-21-29(37)25-10-15-28-24(20-25)17-19-33-28/h6-15,20,29,32-33,36-37H,2-5,16-19,21H2,1H3
• InChIKey: GNJUFQBAABOXMZ-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 129.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.74
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[2-(2,3-dihydro-1H-indol-5-yl)-2-hydroxyethyl]amino]ethyl]phenyl]-4-(5-pentyl-1,2,4-oxadiazol-3-yl)benzenesulfonamide?

The IUPAC name of N-[4-[2-[[2-(2,3-dihydro-1H-indol-5-yl)-2-hydroxyethyl]amino]ethyl]phenyl]-4-(5-pentyl-1,2,4-oxadiazol-3-yl)benzenesulfonamide (CID 19711330) is N-[4-[2-[[2-(2,3-dihydro-1H-indol-5-yl)-2-hydroxyethyl]amino]ethyl]phenyl]-4-(5-pentyl-1,2,4-oxadiazol-3-yl)benzenesulfonamide.

What is the SMILES notation for N-[4-[2-[[2-(2,3-dihydro-1H-indol-5-yl)-2-hydroxyethyl]amino]ethyl]phenyl]-4-(5-pentyl-1,2,4-oxadiazol-3-yl)benzenesulfonamide?

The canonical SMILES for N-[4-[2-[[2-(2,3-dihydro-1H-indol-5-yl)-2-hydroxyethyl]amino]ethyl]phenyl]-4-(5-pentyl-1,2,4-oxadiazol-3-yl)benzenesulfonamide is CCCCCc1nc(-c2ccc(S(=O)(=O)Nc3ccc(CCNCC(O)c4ccc5c(c4)CCN5)cc3)cc2)no1.

What is the InChIKey of N-[4-[2-[[2-(2,3-dihydro-1H-indol-5-yl)-2-hydroxyethyl]amino]ethyl]phenyl]-4-(5-pentyl-1,2,4-oxadiazol-3-yl)benzenesulfonamide?

The InChIKey is GNJUFQBAABOXMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N5O4S/c1-2-3-4-5-30-34-31(35-40-30)23-8-13-27(14-9-23)41(38,39)36-26-11-6-22(7-12-26)16-18-32-21-29(37)25-10-15-28-24(20-25)17-19-33-28/h6-15,20,29,32-33,36-37H,2-5,16-19,21H2,1H3.

What are the key properties of N-[4-[2-[[2-(2,3-dihydro-1H-indol-5-yl)-2-hydroxyethyl]amino]ethyl]phenyl]-4-(5-pentyl-1,2,4-oxadiazol-3-yl)benzenesulfonamide?

N-[4-[2-[[2-(2,3-dihydro-1H-indol-5-yl)-2-hydroxyethyl]amino]ethyl]phenyl]-4-(5-pentyl-1,2,4-oxadiazol-3-yl)benzenesulfonamide has a molecular weight of 575.74 g/mol, XLogP of 5.10, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[[2-(2,3-dihydro-1H-indol-5-yl)-2-hydroxyethyl]amino]ethyl]phenyl]-4-(5-pentyl-1,2,4-oxadiazol-3-yl)benzenesulfonamide is sourced from PubChem (CID 19711330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).