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

C27H25F6N3O3 — CID 90062969

IUPAC1-[2-[3,3-diethyl-7-hydroxy-4-(trifluoromethyl)-2H-indol-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCCC1(CC)CN(c2ccccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)c2c(O)ccc(C(F)(F)F)c21
InChIInChI=1S/C27H25F6N3O3/c1-3-25(4-2)15-36(23-21(37)14-13-18(22(23)25)26(28,29)30)20-8-6-5-7-19(20)35-24(38)34-16-9-11-17(12-10-16)39-27(31,32)33/h5-14,37H,3-4,15H2,1-2H3,(H2,34,35,38)
InChIKeyDABGLGOFHFWAQD-UHFFFAOYSA-N
MW553.50 g/mol
LogP8.16
Rot. Bonds6

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

1-[2-[3,3-diethyl-7-hydroxy-4-(trifluoromethyl)-2H-indol-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 90062969) has the molecular formula C27H25F6N3O3 and a molecular weight of 553.50 g/mol. Its IUPAC name is 1-[2-[3,3-diethyl-7-hydroxy-4-(trifluoromethyl)-2H-indol-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[2-[3,3-diethyl-7-hydroxy-4-(trifluoromethyl)-2H-indol-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
PubChem CID90062969
Molecular FormulaC27H25F6N3O3
Molecular Weight553.50 g/mol
Exact Mass553.18
IUPAC Name1-[2-[3,3-diethyl-7-hydroxy-4-(trifluoromethyl)-2H-indol-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCCC1(CC)CN(c2ccccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)c2c(O)ccc(C(F)(F)F)c21
InChIInChI=1S/C27H25F6N3O3/c1-3-25(4-2)15-36(23-21(37)14-13-18(22(23)25)26(28,29)30)20-8-6-5-7-19(20)35-24(38)34-16-9-11-17(12-10-16)39-27(31,32)33/h5-14,37H,3-4,15H2,1-2H3,(H2,34,35,38)
InChIKeyDABGLGOFHFWAQD-UHFFFAOYSA-N
XLogP8.16
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.50
LogP ≤ 58.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[3,3-diethyl-7-hydroxy-4-(trifluoromethyl)-2H-indol-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-[2-[3,3-diethyl-7-hydroxy-4-(trifluoromethyl)-2H-indol-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea (CID 90062969) is 1-[2-[3,3-diethyl-7-hydroxy-4-(trifluoromethyl)-2H-indol-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-[2-[3,3-diethyl-7-hydroxy-4-(trifluoromethyl)-2H-indol-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-[2-[3,3-diethyl-7-hydroxy-4-(trifluoromethyl)-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(F)(F)F)c21.
What is the InChIKey of 1-[2-[3,3-diethyl-7-hydroxy-4-(trifluoromethyl)-2H-indol-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The InChIKey is DABGLGOFHFWAQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F6N3O3/c1-3-25(4-2)15-36(23-21(37)14-13-18(22(23)25)26(28,29)30)20-8-6-5-7-19(20)35-24(38)34-16-9-11-17(12-10-16)39-27(31,32)33/h5-14,37H,3-4,15H2,1-2H3,(H2,34,35,38).
What are the key properties of 1-[2-[3,3-diethyl-7-hydroxy-4-(trifluoromethyl)-2H-indol-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea?
1-[2-[3,3-diethyl-7-hydroxy-4-(trifluoromethyl)-2H-indol-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 553.50 g/mol, XLogP of 8.16, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3,3-diethyl-7-hydroxy-4-(trifluoromethyl)-2H-indol-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 90062969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).