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

C24H22F3N3O2 — CID 11711880

IUPAC1-[2-(3,3-dimethyl-2H-indol-1-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCC1(C)CN(c2ccccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)c2ccccc21
InChIInChI=1S/C24H22F3N3O2/c1-23(2)15-30(20-9-5-3-7-18(20)23)21-10-6-4-8-19(21)29-22(31)28-16-11-13-17(14-12-16)32-24(25,26)27/h3-14H,15H2,1-2H3,(H2,28,29,31)
InChIKeyGYKCLACFAZJLOM-UHFFFAOYSA-N
MW441.45 g/mol
LogP6.66
Rot. Bonds4

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

1-[2-(3,3-dimethyl-2H-indol-1-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 11711880) has the molecular formula C24H22F3N3O2 and a molecular weight of 441.45 g/mol. Its IUPAC name is 1-[2-(3,3-dimethyl-2H-indol-1-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[2-(3,3-dimethyl-2H-indol-1-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
PubChem CID11711880
Molecular FormulaC24H22F3N3O2
Molecular Weight441.45 g/mol
Exact Mass441.17
IUPAC Name1-[2-(3,3-dimethyl-2H-indol-1-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCC1(C)CN(c2ccccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)c2ccccc21
InChIInChI=1S/C24H22F3N3O2/c1-23(2)15-30(20-9-5-3-7-18(20)23)21-10-6-4-8-19(21)29-22(31)28-16-11-13-17(14-12-16)32-24(25,26)27/h3-14H,15H2,1-2H3,(H2,28,29,31)
InChIKeyGYKCLACFAZJLOM-UHFFFAOYSA-N
XLogP6.66
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.45
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,3-dimethyl-2H-indol-1-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-[2-(3,3-dimethyl-2H-indol-1-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea (CID 11711880) is 1-[2-(3,3-dimethyl-2H-indol-1-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-[2-(3,3-dimethyl-2H-indol-1-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-[2-(3,3-dimethyl-2H-indol-1-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea is CC1(C)CN(c2ccccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)c2ccccc21.
What is the InChIKey of 1-[2-(3,3-dimethyl-2H-indol-1-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The InChIKey is GYKCLACFAZJLOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N3O2/c1-23(2)15-30(20-9-5-3-7-18(20)23)21-10-6-4-8-19(21)29-22(31)28-16-11-13-17(14-12-16)32-24(25,26)27/h3-14H,15H2,1-2H3,(H2,28,29,31).
What are the key properties of 1-[2-(3,3-dimethyl-2H-indol-1-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea?
1-[2-(3,3-dimethyl-2H-indol-1-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 441.45 g/mol, XLogP of 6.66, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,3-dimethyl-2H-indol-1-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 11711880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).