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

C28H30F3N3O2 — CID 90063063

IUPAC1-(4-tert-butylphenyl)-3-[2-[7-hydroxy-3,3-dimethyl-4-(trifluoromethyl)-2H-indol-1-yl]phenyl]urea
SMILESCC(C)(C)c1ccc(NC(=O)Nc2ccccc2N2CC(C)(C)c3c(C(F)(F)F)ccc(O)c32)cc1
InChIInChI=1S/C28H30F3N3O2/c1-26(2,3)17-10-12-18(13-11-17)32-25(36)33-20-8-6-7-9-21(20)34-16-27(4,5)23-19(28(29,30)31)14-15-22(35)24(23)34/h6-15,35H,16H2,1-5H3,(H2,32,33,36)
InChIKeyLCJXMDQSSXMOKE-UHFFFAOYSA-N
MW497.56 g/mol
LogP7.78
Rot. Bonds3

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

1-(4-tert-butylphenyl)-3-[2-[7-hydroxy-3,3-dimethyl-4-(trifluoromethyl)-2H-indol-1-yl]phenyl]urea (PubChem CID 90063063) has the molecular formula C28H30F3N3O2 and a molecular weight of 497.56 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-3-[2-[7-hydroxy-3,3-dimethyl-4-(trifluoromethyl)-2H-indol-1-yl]phenyl]urea.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-3-[2-[7-hydroxy-3,3-dimethyl-4-(trifluoromethyl)-2H-indol-1-yl]phenyl]urea
PubChem CID90063063
Molecular FormulaC28H30F3N3O2
Molecular Weight497.56 g/mol
Exact Mass497.23
IUPAC Name1-(4-tert-butylphenyl)-3-[2-[7-hydroxy-3,3-dimethyl-4-(trifluoromethyl)-2H-indol-1-yl]phenyl]urea
SMILESCC(C)(C)c1ccc(NC(=O)Nc2ccccc2N2CC(C)(C)c3c(C(F)(F)F)ccc(O)c32)cc1
InChIInChI=1S/C28H30F3N3O2/c1-26(2,3)17-10-12-18(13-11-17)32-25(36)33-20-8-6-7-9-21(20)34-16-27(4,5)23-19(28(29,30)31)14-15-22(35)24(23)34/h6-15,35H,16H2,1-5H3,(H2,32,33,36)
InChIKeyLCJXMDQSSXMOKE-UHFFFAOYSA-N
XLogP7.78
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.56
LogP ≤ 57.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-3-[2-[7-hydroxy-3,3-dimethyl-4-(trifluoromethyl)-2H-indol-1-yl]phenyl]urea?
The IUPAC name of 1-(4-tert-butylphenyl)-3-[2-[7-hydroxy-3,3-dimethyl-4-(trifluoromethyl)-2H-indol-1-yl]phenyl]urea (CID 90063063) is 1-(4-tert-butylphenyl)-3-[2-[7-hydroxy-3,3-dimethyl-4-(trifluoromethyl)-2H-indol-1-yl]phenyl]urea.
What is the SMILES notation for 1-(4-tert-butylphenyl)-3-[2-[7-hydroxy-3,3-dimethyl-4-(trifluoromethyl)-2H-indol-1-yl]phenyl]urea?
The canonical SMILES for 1-(4-tert-butylphenyl)-3-[2-[7-hydroxy-3,3-dimethyl-4-(trifluoromethyl)-2H-indol-1-yl]phenyl]urea is CC(C)(C)c1ccc(NC(=O)Nc2ccccc2N2CC(C)(C)c3c(C(F)(F)F)ccc(O)c32)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)-3-[2-[7-hydroxy-3,3-dimethyl-4-(trifluoromethyl)-2H-indol-1-yl]phenyl]urea?
The InChIKey is LCJXMDQSSXMOKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N3O2/c1-26(2,3)17-10-12-18(13-11-17)32-25(36)33-20-8-6-7-9-21(20)34-16-27(4,5)23-19(28(29,30)31)14-15-22(35)24(23)34/h6-15,35H,16H2,1-5H3,(H2,32,33,36).
What are the key properties of 1-(4-tert-butylphenyl)-3-[2-[7-hydroxy-3,3-dimethyl-4-(trifluoromethyl)-2H-indol-1-yl]phenyl]urea?
1-(4-tert-butylphenyl)-3-[2-[7-hydroxy-3,3-dimethyl-4-(trifluoromethyl)-2H-indol-1-yl]phenyl]urea has a molecular weight of 497.56 g/mol, XLogP of 7.78, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-3-[2-[7-hydroxy-3,3-dimethyl-4-(trifluoromethyl)-2H-indol-1-yl]phenyl]urea is sourced from PubChem (CID 90063063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).