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

C30H26F3N3O3 — CID 90062981

IUPAC1-[2-(7-hydroxy-3,3-dimethyl-4-phenyl-2H-indol-1-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCC1(C)CN(c2ccccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)c2c(O)ccc(-c3ccccc3)c21
InChIInChI=1S/C30H26F3N3O3/c1-29(2)18-36(27-25(37)17-16-22(26(27)29)19-8-4-3-5-9-19)24-11-7-6-10-23(24)35-28(38)34-20-12-14-21(15-13-20)39-30(31,32)33/h3-17,37H,18H2,1-2H3,(H2,34,35,38)
InChIKeyKJDWQOHWRNEFSM-UHFFFAOYSA-N
MW533.55 g/mol
LogP8.03
Rot. Bonds5

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

1-[2-(7-hydroxy-3,3-dimethyl-4-phenyl-2H-indol-1-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 90062981) has the molecular formula C30H26F3N3O3 and a molecular weight of 533.55 g/mol. Its IUPAC name is 1-[2-(7-hydroxy-3,3-dimethyl-4-phenyl-2H-indol-1-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[2-(7-hydroxy-3,3-dimethyl-4-phenyl-2H-indol-1-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
PubChem CID90062981
Molecular FormulaC30H26F3N3O3
Molecular Weight533.55 g/mol
Exact Mass533.19
IUPAC Name1-[2-(7-hydroxy-3,3-dimethyl-4-phenyl-2H-indol-1-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCC1(C)CN(c2ccccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)c2c(O)ccc(-c3ccccc3)c21
InChIInChI=1S/C30H26F3N3O3/c1-29(2)18-36(27-25(37)17-16-22(26(27)29)19-8-4-3-5-9-19)24-11-7-6-10-23(24)35-28(38)34-20-12-14-21(15-13-20)39-30(31,32)33/h3-17,37H,18H2,1-2H3,(H2,34,35,38)
InChIKeyKJDWQOHWRNEFSM-UHFFFAOYSA-N
XLogP8.03
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.55
LogP ≤ 58.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-[4-(4-fluorophenyl)-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]-3-[4-[1-(2-methylpropyl)pyrrolidin-2-yl]phenyl]urea
CID 72737648
1-[2-[1'-(2,2-dimethylpropyl)-7-hydroxy-4-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 72737649
1-[2-[1'-(2,2-dimethylpropyl)-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 73052662
1-[2-[1'-(2,2-dimethylpropyl)-4-fluoro-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 73052824
1-[2-[4-cyano-1'-(2,2-dimethylpropyl)-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 73052978
1-[2-[5-fluoro-4-(4-fluorophenyl)-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 90034698
1-[2-[5-fluoro-7-hydroxy-3,3-dimethyl-4-[6-(trifluoromethyl)pyridin-3-yl]-2H-indol-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 90062960
1-[2-[4-(3,5-difluorophenyl)-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 90062983
1-[2-[4-(3-fluorophenyl)-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 90062985
1-[2-[6-fluoro-4-(4-fluorophenyl)-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 90062999
1-[2-[4-(2,4-difluorophenyl)-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 90063103
methyl 1'-(2,2-dimethylpropyl)-7-hydroxy-1-[2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]spiro[2H-indole-3,4'-piperidine]-4-carboxylate
CID 90078528

Frequently Asked Questions

What is the IUPAC name of 1-[2-(7-hydroxy-3,3-dimethyl-4-phenyl-2H-indol-1-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-[2-(7-hydroxy-3,3-dimethyl-4-phenyl-2H-indol-1-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea (CID 90062981) is 1-[2-(7-hydroxy-3,3-dimethyl-4-phenyl-2H-indol-1-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-[2-(7-hydroxy-3,3-dimethyl-4-phenyl-2H-indol-1-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-[2-(7-hydroxy-3,3-dimethyl-4-phenyl-2H-indol-1-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea is CC1(C)CN(c2ccccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)c2c(O)ccc(-c3ccccc3)c21.
What is the InChIKey of 1-[2-(7-hydroxy-3,3-dimethyl-4-phenyl-2H-indol-1-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The InChIKey is KJDWQOHWRNEFSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F3N3O3/c1-29(2)18-36(27-25(37)17-16-22(26(27)29)19-8-4-3-5-9-19)24-11-7-6-10-23(24)35-28(38)34-20-12-14-21(15-13-20)39-30(31,32)33/h3-17,37H,18H2,1-2H3,(H2,34,35,38).
What are the key properties of 1-[2-(7-hydroxy-3,3-dimethyl-4-phenyl-2H-indol-1-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea?
1-[2-(7-hydroxy-3,3-dimethyl-4-phenyl-2H-indol-1-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 533.55 g/mol, XLogP of 8.03, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(7-hydroxy-3,3-dimethyl-4-phenyl-2H-indol-1-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 90062981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).