1-[2-[6-fluoro-7-hydroxy-3,3-dimethyl-4-(2,2,2-trifluoroethyl)-2H-indol-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea

C26H22F7N3O3 — CID 90062950

IUPAC1-[2-[6-fluoro-7-hydroxy-3,3-dimethyl-4-(2,2,2-trifluoroethyl)-2H-indol-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCC1(C)CN(c2ccccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)c2c(O)c(F)cc(CC(F)(F)F)c21
InChIInChI=1S/C26H22F7N3O3/c1-24(2)13-36(21-20(24)14(12-25(28,29)30)11-17(27)22(21)37)19-6-4-3-5-18(19)35-23(38)34-15-7-9-16(10-8-15)39-26(31,32)33/h3-11,37H,12-13H2,1-2H3,(H2,34,35,38)
InChIKeyBFSVIWGWYLEXMM-UHFFFAOYSA-N
MW557.47 g/mol
LogP7.61
Rot. Bonds5

About 1-[2-[6-fluoro-7-hydroxy-3,3-dimethyl-4-(2,2,2-trifluoroethyl)-2H-indol-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea

1-[2-[6-fluoro-7-hydroxy-3,3-dimethyl-4-(2,2,2-trifluoroethyl)-2H-indol-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 90062950) has the molecular formula C26H22F7N3O3 and a molecular weight of 557.47 g/mol. Its IUPAC name is 1-[2-[6-fluoro-7-hydroxy-3,3-dimethyl-4-(2,2,2-trifluoroethyl)-2H-indol-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[2-[6-fluoro-7-hydroxy-3,3-dimethyl-4-(2,2,2-trifluoroethyl)-2H-indol-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
PubChem CID90062950
Molecular FormulaC26H22F7N3O3
Molecular Weight557.47 g/mol
Exact Mass557.15
IUPAC Name1-[2-[6-fluoro-7-hydroxy-3,3-dimethyl-4-(2,2,2-trifluoroethyl)-2H-indol-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCC1(C)CN(c2ccccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)c2c(O)c(F)cc(CC(F)(F)F)c21
InChIInChI=1S/C26H22F7N3O3/c1-24(2)13-36(21-20(24)14(12-25(28,29)30)11-17(27)22(21)37)19-6-4-3-5-18(19)35-23(38)34-15-7-9-16(10-8-15)39-26(31,32)33/h3-11,37H,12-13H2,1-2H3,(H2,34,35,38)
InChIKeyBFSVIWGWYLEXMM-UHFFFAOYSA-N
XLogP7.61
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.47
LogP ≤ 57.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[6-fluoro-7-hydroxy-3,3-dimethyl-4-(2,2,2-trifluoroethyl)-2H-indol-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-[2-[6-fluoro-7-hydroxy-3,3-dimethyl-4-(2,2,2-trifluoroethyl)-2H-indol-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea (CID 90062950) is 1-[2-[6-fluoro-7-hydroxy-3,3-dimethyl-4-(2,2,2-trifluoroethyl)-2H-indol-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-[2-[6-fluoro-7-hydroxy-3,3-dimethyl-4-(2,2,2-trifluoroethyl)-2H-indol-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-[2-[6-fluoro-7-hydroxy-3,3-dimethyl-4-(2,2,2-trifluoroethyl)-2H-indol-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea is CC1(C)CN(c2ccccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)c2c(O)c(F)cc(CC(F)(F)F)c21.
What is the InChIKey of 1-[2-[6-fluoro-7-hydroxy-3,3-dimethyl-4-(2,2,2-trifluoroethyl)-2H-indol-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The InChIKey is BFSVIWGWYLEXMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F7N3O3/c1-24(2)13-36(21-20(24)14(12-25(28,29)30)11-17(27)22(21)37)19-6-4-3-5-18(19)35-23(38)34-15-7-9-16(10-8-15)39-26(31,32)33/h3-11,37H,12-13H2,1-2H3,(H2,34,35,38).
What are the key properties of 1-[2-[6-fluoro-7-hydroxy-3,3-dimethyl-4-(2,2,2-trifluoroethyl)-2H-indol-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea?
1-[2-[6-fluoro-7-hydroxy-3,3-dimethyl-4-(2,2,2-trifluoroethyl)-2H-indol-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 557.47 g/mol, XLogP of 7.61, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[6-fluoro-7-hydroxy-3,3-dimethyl-4-(2,2,2-trifluoroethyl)-2H-indol-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 90062950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).