1-[2-(3,3-diethyl-4-formyl-7-hydroxy-2H-indol-1-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea

C27H26F3N3O4 — CID 90035705

About 1-[2-(3,3-diethyl-4-formyl-7-hydroxy-2H-indol-1-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea

1-[2-(3,3-diethyl-4-formyl-7-hydroxy-2H-indol-1-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 90035705) has the molecular formula C27H26F3N3O4 and a molecular weight of 513.52 g/mol. Its IUPAC name is 1-[2-(3,3-diethyl-4-formyl-7-hydroxy-2H-indol-1-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

• Compound Name: 1-[2-(3,3-diethyl-4-formyl-7-hydroxy-2H-indol-1-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
• PubChem CID: 90035705
• Molecular Formula: C27H26F3N3O4
• Molecular Weight: 513.52 g/mol
• Exact Mass: 513.19
• IUPAC Name: 1-[2-(3,3-diethyl-4-formyl-7-hydroxy-2H-indol-1-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
• SMILES: CCC1(CC)CN(c2ccccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)c2c(O)ccc(C=O)c21
• InChI: InChI=1S/C27H26F3N3O4/c1-3-26(4-2)16-33(24-22(35)14-9-17(15-34)23(24)26)21-8-6-5-7-20(21)32-25(36)31-18-10-12-19(13-11-18)37-27(28,29)30/h5-15,35H,3-4,16H2,1-2H3,(H2,31,32,36)
• InChIKey: DWERYPYNNQRNAF-UHFFFAOYSA-N
• XLogP: 6.96
• TPSA: 90.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.52
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,3-diethyl-4-formyl-7-hydroxy-2H-indol-1-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea?

The IUPAC name of 1-[2-(3,3-diethyl-4-formyl-7-hydroxy-2H-indol-1-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea (CID 90035705) is 1-[2-(3,3-diethyl-4-formyl-7-hydroxy-2H-indol-1-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea.

What is the SMILES notation for 1-[2-(3,3-diethyl-4-formyl-7-hydroxy-2H-indol-1-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea?

The canonical SMILES for 1-[2-(3,3-diethyl-4-formyl-7-hydroxy-2H-indol-1-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea is CCC1(CC)CN(c2ccccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)c2c(O)ccc(C=O)c21.

What is the InChIKey of 1-[2-(3,3-diethyl-4-formyl-7-hydroxy-2H-indol-1-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea?

The InChIKey is DWERYPYNNQRNAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N3O4/c1-3-26(4-2)16-33(24-22(35)14-9-17(15-34)23(24)26)21-8-6-5-7-20(21)32-25(36)31-18-10-12-19(13-11-18)37-27(28,29)30/h5-15,35H,3-4,16H2,1-2H3,(H2,31,32,36).

What are the key properties of 1-[2-(3,3-diethyl-4-formyl-7-hydroxy-2H-indol-1-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea?

1-[2-(3,3-diethyl-4-formyl-7-hydroxy-2H-indol-1-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 513.52 g/mol, XLogP of 6.96, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(3,3-diethyl-4-formyl-7-hydroxy-2H-indol-1-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 90035705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).