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

C24H21ClF3N3O2 — CID 90062958

IUPAC1-[2-(4-chloro-7-hydroxy-3,3-dimethyl-2H-indol-1-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCC1(C)CN(c2ccccc2NC(=O)Nc2ccc(C(F)(F)F)cc2)c2c(O)ccc(Cl)c21
InChIInChI=1S/C24H21ClF3N3O2/c1-23(2)13-31(21-19(32)12-11-16(25)20(21)23)18-6-4-3-5-17(18)30-22(33)29-15-9-7-14(8-10-15)24(26,27)28/h3-12,32H,13H2,1-2H3,(H2,29,30,33)
InChIKeyOLMHQMHYIRVFEJ-UHFFFAOYSA-N
MW475.90 g/mol
LogP7.14
Rot. Bonds3

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

1-[2-(4-chloro-7-hydroxy-3,3-dimethyl-2H-indol-1-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 90062958) has the molecular formula C24H21ClF3N3O2 and a molecular weight of 475.90 g/mol. Its IUPAC name is 1-[2-(4-chloro-7-hydroxy-3,3-dimethyl-2H-indol-1-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[2-(4-chloro-7-hydroxy-3,3-dimethyl-2H-indol-1-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID90062958
Molecular FormulaC24H21ClF3N3O2
Molecular Weight475.90 g/mol
Exact Mass475.13
IUPAC Name1-[2-(4-chloro-7-hydroxy-3,3-dimethyl-2H-indol-1-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCC1(C)CN(c2ccccc2NC(=O)Nc2ccc(C(F)(F)F)cc2)c2c(O)ccc(Cl)c21
InChIInChI=1S/C24H21ClF3N3O2/c1-23(2)13-31(21-19(32)12-11-16(25)20(21)23)18-6-4-3-5-17(18)30-22(33)29-15-9-7-14(8-10-15)24(26,27)28/h3-12,32H,13H2,1-2H3,(H2,29,30,33)
InChIKeyOLMHQMHYIRVFEJ-UHFFFAOYSA-N
XLogP7.14
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.90
LogP ≤ 57.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-[2-(4-chloro-7-hydroxy-3,3-dimethyl-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-(4-chloro-7-hydroxy-3,3-dimethyl-2H-indol-1-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[2-(4-chloro-7-hydroxy-3,3-dimethyl-2H-indol-1-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea (CID 90062958) is 1-[2-(4-chloro-7-hydroxy-3,3-dimethyl-2H-indol-1-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[2-(4-chloro-7-hydroxy-3,3-dimethyl-2H-indol-1-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[2-(4-chloro-7-hydroxy-3,3-dimethyl-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(Cl)c21.
What is the InChIKey of 1-[2-(4-chloro-7-hydroxy-3,3-dimethyl-2H-indol-1-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is OLMHQMHYIRVFEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF3N3O2/c1-23(2)13-31(21-19(32)12-11-16(25)20(21)23)18-6-4-3-5-17(18)30-22(33)29-15-9-7-14(8-10-15)24(26,27)28/h3-12,32H,13H2,1-2H3,(H2,29,30,33).
What are the key properties of 1-[2-(4-chloro-7-hydroxy-3,3-dimethyl-2H-indol-1-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea?
1-[2-(4-chloro-7-hydroxy-3,3-dimethyl-2H-indol-1-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 475.90 g/mol, XLogP of 7.14, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chloro-7-hydroxy-3,3-dimethyl-2H-indol-1-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 90062958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).