1-[2-[4-chloro-7-hydroxy-3-methyl-3-(2,2,2-trifluoroethyl)-2H-indol-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea

C25H20ClF6N3O3 — CID 90063075

IUPAC1-[2-[4-chloro-7-hydroxy-3-methyl-3-(2,2,2-trifluoroethyl)-2H-indol-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCC1(CC(F)(F)F)CN(c2ccccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)c2c(O)ccc(Cl)c21
InChIInChI=1S/C25H20ClF6N3O3/c1-23(12-24(27,28)29)13-35(21-19(36)11-10-16(26)20(21)23)18-5-3-2-4-17(18)34-22(37)33-14-6-8-15(9-7-14)38-25(30,31)32/h2-11,36H,12-13H2,1H3,(H2,33,34,37)
InChIKeySYGILGDIMYHKNM-UHFFFAOYSA-N
MW559.89 g/mol
LogP7.95
Rot. Bonds5

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

1-[2-[4-chloro-7-hydroxy-3-methyl-3-(2,2,2-trifluoroethyl)-2H-indol-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 90063075) has the molecular formula C25H20ClF6N3O3 and a molecular weight of 559.89 g/mol. Its IUPAC name is 1-[2-[4-chloro-7-hydroxy-3-methyl-3-(2,2,2-trifluoroethyl)-2H-indol-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[2-[4-chloro-7-hydroxy-3-methyl-3-(2,2,2-trifluoroethyl)-2H-indol-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
PubChem CID90063075
Molecular FormulaC25H20ClF6N3O3
Molecular Weight559.89 g/mol
Exact Mass559.11
IUPAC Name1-[2-[4-chloro-7-hydroxy-3-methyl-3-(2,2,2-trifluoroethyl)-2H-indol-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCC1(CC(F)(F)F)CN(c2ccccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)c2c(O)ccc(Cl)c21
InChIInChI=1S/C25H20ClF6N3O3/c1-23(12-24(27,28)29)13-35(21-19(36)11-10-16(26)20(21)23)18-5-3-2-4-17(18)34-22(37)33-14-6-8-15(9-7-14)38-25(30,31)32/h2-11,36H,12-13H2,1H3,(H2,33,34,37)
InChIKeySYGILGDIMYHKNM-UHFFFAOYSA-N
XLogP7.95
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.89
LogP ≤ 57.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-chloro-7-hydroxy-3-methyl-3-(2,2,2-trifluoroethyl)-2H-indol-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-[2-[4-chloro-7-hydroxy-3-methyl-3-(2,2,2-trifluoroethyl)-2H-indol-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea (CID 90063075) is 1-[2-[4-chloro-7-hydroxy-3-methyl-3-(2,2,2-trifluoroethyl)-2H-indol-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-[2-[4-chloro-7-hydroxy-3-methyl-3-(2,2,2-trifluoroethyl)-2H-indol-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-[2-[4-chloro-7-hydroxy-3-methyl-3-(2,2,2-trifluoroethyl)-2H-indol-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea is CC1(CC(F)(F)F)CN(c2ccccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)c2c(O)ccc(Cl)c21.
What is the InChIKey of 1-[2-[4-chloro-7-hydroxy-3-methyl-3-(2,2,2-trifluoroethyl)-2H-indol-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The InChIKey is SYGILGDIMYHKNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClF6N3O3/c1-23(12-24(27,28)29)13-35(21-19(36)11-10-16(26)20(21)23)18-5-3-2-4-17(18)34-22(37)33-14-6-8-15(9-7-14)38-25(30,31)32/h2-11,36H,12-13H2,1H3,(H2,33,34,37).
What are the key properties of 1-[2-[4-chloro-7-hydroxy-3-methyl-3-(2,2,2-trifluoroethyl)-2H-indol-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea?
1-[2-[4-chloro-7-hydroxy-3-methyl-3-(2,2,2-trifluoroethyl)-2H-indol-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 559.89 g/mol, XLogP of 7.95, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-chloro-7-hydroxy-3-methyl-3-(2,2,2-trifluoroethyl)-2H-indol-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 90063075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).