1-(2-spiro[2H-indole-3,1'-cyclobutane]-1-ylphenyl)-3-[4-(trifluoromethoxy)phenyl]urea

C25H22F3N3O2 — CID 11604868

IUPAC1-(2-spiro[2H-indole-3,1'-cyclobutane]-1-ylphenyl)-3-[4-(trifluoromethoxy)phenyl]urea
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)Nc1ccccc1N1CC2(CCC2)c2ccccc21
InChIInChI=1S/C25H22F3N3O2/c26-25(27,28)33-18-12-10-17(11-13-18)29-23(32)30-20-7-2-4-9-22(20)31-16-24(14-5-15-24)19-6-1-3-8-21(19)31/h1-4,6-13H,5,14-16H2,(H2,29,30,32)
InChIKeyKVIUSCYDZGOMCR-UHFFFAOYSA-N
MW453.46 g/mol
LogP6.80
Rot. Bonds4

About 1-(2-spiro[2H-indole-3,1'-cyclobutane]-1-ylphenyl)-3-[4-(trifluoromethoxy)phenyl]urea

1-(2-spiro[2H-indole-3,1'-cyclobutane]-1-ylphenyl)-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 11604868) has the molecular formula C25H22F3N3O2 and a molecular weight of 453.46 g/mol. Its IUPAC name is 1-(2-spiro[2H-indole-3,1'-cyclobutane]-1-ylphenyl)-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-(2-spiro[2H-indole-3,1'-cyclobutane]-1-ylphenyl)-3-[4-(trifluoromethoxy)phenyl]urea
PubChem CID11604868
Molecular FormulaC25H22F3N3O2
Molecular Weight453.46 g/mol
Exact Mass453.17
IUPAC Name1-(2-spiro[2H-indole-3,1'-cyclobutane]-1-ylphenyl)-3-[4-(trifluoromethoxy)phenyl]urea
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)Nc1ccccc1N1CC2(CCC2)c2ccccc21
InChIInChI=1S/C25H22F3N3O2/c26-25(27,28)33-18-12-10-17(11-13-18)29-23(32)30-20-7-2-4-9-22(20)31-16-24(14-5-15-24)19-6-1-3-8-21(19)31/h1-4,6-13H,5,14-16H2,(H2,29,30,32)
InChIKeyKVIUSCYDZGOMCR-UHFFFAOYSA-N
XLogP6.80
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.46
LogP ≤ 56.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-spiro[2H-indole-3,1'-cyclobutane]-1-ylphenyl)-3-[4-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-(2-spiro[2H-indole-3,1'-cyclobutane]-1-ylphenyl)-3-[4-(trifluoromethoxy)phenyl]urea (CID 11604868) is 1-(2-spiro[2H-indole-3,1'-cyclobutane]-1-ylphenyl)-3-[4-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-(2-spiro[2H-indole-3,1'-cyclobutane]-1-ylphenyl)-3-[4-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-(2-spiro[2H-indole-3,1'-cyclobutane]-1-ylphenyl)-3-[4-(trifluoromethoxy)phenyl]urea is O=C(Nc1ccc(OC(F)(F)F)cc1)Nc1ccccc1N1CC2(CCC2)c2ccccc21.
What is the InChIKey of 1-(2-spiro[2H-indole-3,1'-cyclobutane]-1-ylphenyl)-3-[4-(trifluoromethoxy)phenyl]urea?
The InChIKey is KVIUSCYDZGOMCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N3O2/c26-25(27,28)33-18-12-10-17(11-13-18)29-23(32)30-20-7-2-4-9-22(20)31-16-24(14-5-15-24)19-6-1-3-8-21(19)31/h1-4,6-13H,5,14-16H2,(H2,29,30,32).
What are the key properties of 1-(2-spiro[2H-indole-3,1'-cyclobutane]-1-ylphenyl)-3-[4-(trifluoromethoxy)phenyl]urea?
1-(2-spiro[2H-indole-3,1'-cyclobutane]-1-ylphenyl)-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 453.46 g/mol, XLogP of 6.80, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-spiro[2H-indole-3,1'-cyclobutane]-1-ylphenyl)-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 11604868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).