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

C27H28F3N3O3 — CID 90034704

IUPAC1-[2-(3,3-diethyl-7-hydroxy-4-methyl-2H-indol-1-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCCC1(CC)CN(c2ccccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)c2c(O)ccc(C)c21
InChIInChI=1S/C27H28F3N3O3/c1-4-26(5-2)16-33(24-22(34)15-10-17(3)23(24)26)21-9-7-6-8-20(21)32-25(35)31-18-11-13-19(14-12-18)36-27(28,29)30/h6-15,34H,4-5,16H2,1-3H3,(H2,31,32,35)
InChIKeyMPCPOMYVJMMZAB-UHFFFAOYSA-N
MW499.53 g/mol
LogP7.45
Rot. Bonds6

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

1-[2-(3,3-diethyl-7-hydroxy-4-methyl-2H-indol-1-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 90034704) has the molecular formula C27H28F3N3O3 and a molecular weight of 499.53 g/mol. Its IUPAC name is 1-[2-(3,3-diethyl-7-hydroxy-4-methyl-2H-indol-1-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[2-(3,3-diethyl-7-hydroxy-4-methyl-2H-indol-1-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
PubChem CID90034704
Molecular FormulaC27H28F3N3O3
Molecular Weight499.53 g/mol
Exact Mass499.21
IUPAC Name1-[2-(3,3-diethyl-7-hydroxy-4-methyl-2H-indol-1-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCCC1(CC)CN(c2ccccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)c2c(O)ccc(C)c21
InChIInChI=1S/C27H28F3N3O3/c1-4-26(5-2)16-33(24-22(34)15-10-17(3)23(24)26)21-9-7-6-8-20(21)32-25(35)31-18-11-13-19(14-12-18)36-27(28,29)30/h6-15,34H,4-5,16H2,1-3H3,(H2,31,32,35)
InChIKeyMPCPOMYVJMMZAB-UHFFFAOYSA-N
XLogP7.45
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.53
LogP ≤ 57.45
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-(7-hydroxy-3,3-dimethyl-4-phenyl-2H-indol-1-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 90062981
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-(3,3-diethyl-7-hydroxy-4-methyl-2H-indol-1-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-[2-(3,3-diethyl-7-hydroxy-4-methyl-2H-indol-1-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea (CID 90034704) is 1-[2-(3,3-diethyl-7-hydroxy-4-methyl-2H-indol-1-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-[2-(3,3-diethyl-7-hydroxy-4-methyl-2H-indol-1-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-[2-(3,3-diethyl-7-hydroxy-4-methyl-2H-indol-1-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea is CCC1(CC)CN(c2ccccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)c2c(O)ccc(C)c21.
What is the InChIKey of 1-[2-(3,3-diethyl-7-hydroxy-4-methyl-2H-indol-1-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The InChIKey is MPCPOMYVJMMZAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N3O3/c1-4-26(5-2)16-33(24-22(34)15-10-17(3)23(24)26)21-9-7-6-8-20(21)32-25(35)31-18-11-13-19(14-12-18)36-27(28,29)30/h6-15,34H,4-5,16H2,1-3H3,(H2,31,32,35).
What are the key properties of 1-[2-(3,3-diethyl-7-hydroxy-4-methyl-2H-indol-1-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea?
1-[2-(3,3-diethyl-7-hydroxy-4-methyl-2H-indol-1-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 499.53 g/mol, XLogP of 7.45, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,3-diethyl-7-hydroxy-4-methyl-2H-indol-1-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 90034704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).