N-[3-[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]propyl]-1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide

C37H36F3N3O3S — CID 158717997

About N-[3-[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]propyl]-1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide

N-[3-[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]propyl]-1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide (PubChem CID 158717997) has the molecular formula C37H36F3N3O3S and a molecular weight of 659.77 g/mol. Its IUPAC name is N-[3-[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]propyl]-1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide.

Molecular Properties

• Compound Name: N-[3-[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]propyl]-1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide
• PubChem CID: 158717997
• Molecular Formula: C37H36F3N3O3S
• Molecular Weight: 659.77 g/mol
• Exact Mass: 659.24
• IUPAC Name: N-[3-[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]propyl]-1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide
• SMILES: Cc1ccc(Cn2ccc3cc(C(=O)NCCCN(CCSc4ccccc4)Cc4ccc5c(c4)OCO5)ccc32)c(C(F)(F)F)c1
• InChI: InChI=1S/C37H36F3N3O3S/c1-26-8-10-30(32(20-26)37(38,39)40)24-43-17-14-28-22-29(11-12-33(28)43)36(44)41-15-5-16-42(18-19-47-31-6-3-2-4-7-31)23-27-9-13-34-35(21-27)46-25-45-34/h2-4,6-14,17,20-22H,5,15-16,18-19,23-25H2,1H3,(H,41,44)
• InChIKey: UBEZOCAXGMSNQC-UHFFFAOYSA-N
• XLogP: 8.16
• TPSA: 55.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.77
LogP ≤ 5	8.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]propyl]-1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide?

The IUPAC name of N-[3-[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]propyl]-1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide (CID 158717997) is N-[3-[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]propyl]-1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide.

What is the SMILES notation for N-[3-[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]propyl]-1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide?

The canonical SMILES for N-[3-[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]propyl]-1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide is Cc1ccc(Cn2ccc3cc(C(=O)NCCCN(CCSc4ccccc4)Cc4ccc5c(c4)OCO5)ccc32)c(C(F)(F)F)c1.

What is the InChIKey of N-[3-[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]propyl]-1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide?

The InChIKey is UBEZOCAXGMSNQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36F3N3O3S/c1-26-8-10-30(32(20-26)37(38,39)40)24-43-17-14-28-22-29(11-12-33(28)43)36(44)41-15-5-16-42(18-19-47-31-6-3-2-4-7-31)23-27-9-13-34-35(21-27)46-25-45-34/h2-4,6-14,17,20-22H,5,15-16,18-19,23-25H2,1H3,(H,41,44).

What are the key properties of N-[3-[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]propyl]-1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide?

N-[3-[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]propyl]-1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide has a molecular weight of 659.77 g/mol, XLogP of 8.16, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1,3-benzodioxol-5-ylmethyl(2-phenylsulfanylethyl)amino]propyl]-1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide is sourced from PubChem (CID 158717997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).