1-(2-benzylideneheptyl)-3-[3,5-bis(trifluoromethyl)phenyl]-1-[2-(1H-indol-3-yl)ethyl]urea

C33H33F6N3O — CID 3963616

About 1-(2-benzylideneheptyl)-3-[3,5-bis(trifluoromethyl)phenyl]-1-[2-(1H-indol-3-yl)ethyl]urea

1-(2-benzylideneheptyl)-3-[3,5-bis(trifluoromethyl)phenyl]-1-[2-(1H-indol-3-yl)ethyl]urea (PubChem CID 3963616) has the molecular formula C33H33F6N3O and a molecular weight of 601.64 g/mol. Its IUPAC name is 1-(2-benzylideneheptyl)-3-[3,5-bis(trifluoromethyl)phenyl]-1-[2-(1H-indol-3-yl)ethyl]urea.

Molecular Properties

• Compound Name: 1-(2-benzylideneheptyl)-3-[3,5-bis(trifluoromethyl)phenyl]-1-[2-(1H-indol-3-yl)ethyl]urea
• PubChem CID: 3963616
• Molecular Formula: C33H33F6N3O
• Molecular Weight: 601.64 g/mol
• Exact Mass: 601.25
• IUPAC Name: 1-(2-benzylideneheptyl)-3-[3,5-bis(trifluoromethyl)phenyl]-1-[2-(1H-indol-3-yl)ethyl]urea
• SMILES: CCCCCC(=Cc1ccccc1)CN(CCc1c[nH]c2ccccc12)C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C33H33F6N3O/c1-2-3-5-12-24(17-23-10-6-4-7-11-23)22-42(16-15-25-21-40-30-14-9-8-13-29(25)30)31(43)41-28-19-26(32(34,35)36)18-27(20-28)33(37,38)39/h4,6-11,13-14,17-21,40H,2-3,5,12,15-16,22H2,1H3,(H,41,43)
• InChIKey: XSYFMSDOLORTKD-UHFFFAOYSA-N
• XLogP: 9.95
• TPSA: 48.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 1
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.64
LogP ≤ 5	9.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(2-benzylideneheptyl)-3-[3,5-bis(trifluoromethyl)phenyl]-1-[2-(1H-indol-3-yl)ethyl]urea?

The IUPAC name of 1-(2-benzylideneheptyl)-3-[3,5-bis(trifluoromethyl)phenyl]-1-[2-(1H-indol-3-yl)ethyl]urea (CID 3963616) is 1-(2-benzylideneheptyl)-3-[3,5-bis(trifluoromethyl)phenyl]-1-[2-(1H-indol-3-yl)ethyl]urea.

What is the SMILES notation for 1-(2-benzylideneheptyl)-3-[3,5-bis(trifluoromethyl)phenyl]-1-[2-(1H-indol-3-yl)ethyl]urea?

The canonical SMILES for 1-(2-benzylideneheptyl)-3-[3,5-bis(trifluoromethyl)phenyl]-1-[2-(1H-indol-3-yl)ethyl]urea is CCCCCC(=Cc1ccccc1)CN(CCc1c[nH]c2ccccc12)C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of 1-(2-benzylideneheptyl)-3-[3,5-bis(trifluoromethyl)phenyl]-1-[2-(1H-indol-3-yl)ethyl]urea?

The InChIKey is XSYFMSDOLORTKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F6N3O/c1-2-3-5-12-24(17-23-10-6-4-7-11-23)22-42(16-15-25-21-40-30-14-9-8-13-29(25)30)31(43)41-28-19-26(32(34,35)36)18-27(20-28)33(37,38)39/h4,6-11,13-14,17-21,40H,2-3,5,12,15-16,22H2,1H3,(H,41,43).

What are the key properties of 1-(2-benzylideneheptyl)-3-[3,5-bis(trifluoromethyl)phenyl]-1-[2-(1H-indol-3-yl)ethyl]urea?

1-(2-benzylideneheptyl)-3-[3,5-bis(trifluoromethyl)phenyl]-1-[2-(1H-indol-3-yl)ethyl]urea has a molecular weight of 601.64 g/mol, XLogP of 9.95, 11 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-benzylideneheptyl)-3-[3,5-bis(trifluoromethyl)phenyl]-1-[2-(1H-indol-3-yl)ethyl]urea is sourced from PubChem (CID 3963616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).