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

C25H21F6N3O2 — CID 90063067

IUPAC1-[2-[7-hydroxy-3,3-dimethyl-4-(trifluoromethyl)-2H-indol-1-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCC1(C)CN(c2ccccc2NC(=O)Nc2ccc(C(F)(F)F)cc2)c2c(O)ccc(C(F)(F)F)c21
InChIInChI=1S/C25H21F6N3O2/c1-23(2)13-34(21-19(35)12-11-16(20(21)23)25(29,30)31)18-6-4-3-5-17(18)33-22(36)32-15-9-7-14(8-10-15)24(26,27)28/h3-12,35H,13H2,1-2H3,(H2,32,33,36)
InChIKeySYTVEVYFCDOEJZ-UHFFFAOYSA-N
MW509.45 g/mol
LogP7.50
Rot. Bonds3

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

1-[2-[7-hydroxy-3,3-dimethyl-4-(trifluoromethyl)-2H-indol-1-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 90063067) has the molecular formula C25H21F6N3O2 and a molecular weight of 509.45 g/mol. Its IUPAC name is 1-[2-[7-hydroxy-3,3-dimethyl-4-(trifluoromethyl)-2H-indol-1-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[2-[7-hydroxy-3,3-dimethyl-4-(trifluoromethyl)-2H-indol-1-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID90063067
Molecular FormulaC25H21F6N3O2
Molecular Weight509.45 g/mol
Exact Mass509.15
IUPAC Name1-[2-[7-hydroxy-3,3-dimethyl-4-(trifluoromethyl)-2H-indol-1-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCC1(C)CN(c2ccccc2NC(=O)Nc2ccc(C(F)(F)F)cc2)c2c(O)ccc(C(F)(F)F)c21
InChIInChI=1S/C25H21F6N3O2/c1-23(2)13-34(21-19(35)12-11-16(20(21)23)25(29,30)31)18-6-4-3-5-17(18)33-22(36)32-15-9-7-14(8-10-15)24(26,27)28/h3-12,35H,13H2,1-2H3,(H2,32,33,36)
InChIKeySYTVEVYFCDOEJZ-UHFFFAOYSA-N
XLogP7.50
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.45
LogP ≤ 57.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-[2-[7-hydroxy-3,3-dimethyl-4-(trifluoromethyl)-2H-indol-1-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-[7-hydroxy-3,3-dimethyl-4-(trifluoromethyl)-2H-indol-1-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[2-[7-hydroxy-3,3-dimethyl-4-(trifluoromethyl)-2H-indol-1-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea (CID 90063067) is 1-[2-[7-hydroxy-3,3-dimethyl-4-(trifluoromethyl)-2H-indol-1-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[2-[7-hydroxy-3,3-dimethyl-4-(trifluoromethyl)-2H-indol-1-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[2-[7-hydroxy-3,3-dimethyl-4-(trifluoromethyl)-2H-indol-1-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea is CC1(C)CN(c2ccccc2NC(=O)Nc2ccc(C(F)(F)F)cc2)c2c(O)ccc(C(F)(F)F)c21.
What is the InChIKey of 1-[2-[7-hydroxy-3,3-dimethyl-4-(trifluoromethyl)-2H-indol-1-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is SYTVEVYFCDOEJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F6N3O2/c1-23(2)13-34(21-19(35)12-11-16(20(21)23)25(29,30)31)18-6-4-3-5-17(18)33-22(36)32-15-9-7-14(8-10-15)24(26,27)28/h3-12,35H,13H2,1-2H3,(H2,32,33,36).
What are the key properties of 1-[2-[7-hydroxy-3,3-dimethyl-4-(trifluoromethyl)-2H-indol-1-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
1-[2-[7-hydroxy-3,3-dimethyl-4-(trifluoromethyl)-2H-indol-1-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 509.45 g/mol, XLogP of 7.50, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[7-hydroxy-3,3-dimethyl-4-(trifluoromethyl)-2H-indol-1-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 90063067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).