1-[2-[(3-tert-butyl-1-methyl-2-oxo-3H-indol-4-yl)oxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea

C26H25F3N4O4 — CID 68527892

IUPAC1-[2-[(3-tert-butyl-1-methyl-2-oxo-3H-indol-4-yl)oxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCN1C(=O)C(C(C)(C)C)c2c(Oc3ncccc3NC(=O)Nc3ccc(OC(F)(F)F)cc3)cccc21
InChIInChI=1S/C26H25F3N4O4/c1-25(2,3)21-20-18(33(4)23(21)34)8-5-9-19(20)36-22-17(7-6-14-30-22)32-24(35)31-15-10-12-16(13-11-15)37-26(27,28)29/h5-14,21H,1-4H3,(H2,31,32,35)
InChIKeyNSBYWQMCXCGIMJ-UHFFFAOYSA-N
MW514.50 g/mol
LogP6.52
Rot. Bonds5

About 1-[2-[(3-tert-butyl-1-methyl-2-oxo-3H-indol-4-yl)oxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea

1-[2-[(3-tert-butyl-1-methyl-2-oxo-3H-indol-4-yl)oxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 68527892) has the molecular formula C26H25F3N4O4 and a molecular weight of 514.50 g/mol. Its IUPAC name is 1-[2-[(3-tert-butyl-1-methyl-2-oxo-3H-indol-4-yl)oxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[2-[(3-tert-butyl-1-methyl-2-oxo-3H-indol-4-yl)oxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea
PubChem CID68527892
Molecular FormulaC26H25F3N4O4
Molecular Weight514.50 g/mol
Exact Mass514.18
IUPAC Name1-[2-[(3-tert-butyl-1-methyl-2-oxo-3H-indol-4-yl)oxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCN1C(=O)C(C(C)(C)C)c2c(Oc3ncccc3NC(=O)Nc3ccc(OC(F)(F)F)cc3)cccc21
InChIInChI=1S/C26H25F3N4O4/c1-25(2,3)21-20-18(33(4)23(21)34)8-5-9-19(20)36-22-17(7-6-14-30-22)32-24(35)31-15-10-12-16(13-11-15)37-26(27,28)29/h5-14,21H,1-4H3,(H2,31,32,35)
InChIKeyNSBYWQMCXCGIMJ-UHFFFAOYSA-N
XLogP6.52
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.50
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3-tert-butyl-1-methyl-2-oxo-3H-indol-4-yl)oxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-[2-[(3-tert-butyl-1-methyl-2-oxo-3H-indol-4-yl)oxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea (CID 68527892) is 1-[2-[(3-tert-butyl-1-methyl-2-oxo-3H-indol-4-yl)oxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-[2-[(3-tert-butyl-1-methyl-2-oxo-3H-indol-4-yl)oxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-[2-[(3-tert-butyl-1-methyl-2-oxo-3H-indol-4-yl)oxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea is CN1C(=O)C(C(C)(C)C)c2c(Oc3ncccc3NC(=O)Nc3ccc(OC(F)(F)F)cc3)cccc21.
What is the InChIKey of 1-[2-[(3-tert-butyl-1-methyl-2-oxo-3H-indol-4-yl)oxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The InChIKey is NSBYWQMCXCGIMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N4O4/c1-25(2,3)21-20-18(33(4)23(21)34)8-5-9-19(20)36-22-17(7-6-14-30-22)32-24(35)31-15-10-12-16(13-11-15)37-26(27,28)29/h5-14,21H,1-4H3,(H2,31,32,35).
What are the key properties of 1-[2-[(3-tert-butyl-1-methyl-2-oxo-3H-indol-4-yl)oxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea?
1-[2-[(3-tert-butyl-1-methyl-2-oxo-3H-indol-4-yl)oxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 514.50 g/mol, XLogP of 6.52, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3-tert-butyl-1-methyl-2-oxo-3H-indol-4-yl)oxy]-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 68527892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).