1-(3-ethyl-1,2-dimethylindol-5-yl)-1-[3-(trifluoromethyl)phenyl]urea

C20H20F3N3O — CID 70084992

IUPAC1-(3-ethyl-1,2-dimethylindol-5-yl)-1-[3-(trifluoromethyl)phenyl]urea
SMILESCCc1c(C)n(C)c2ccc(N(C(N)=O)c3cccc(C(F)(F)F)c3)cc12
InChIInChI=1S/C20H20F3N3O/c1-4-16-12(2)25(3)18-9-8-15(11-17(16)18)26(19(24)27)14-7-5-6-13(10-14)20(21,22)23/h5-11H,4H2,1-3H3,(H2,24,27)
InChIKeySBIQLWVJGFRKQZ-UHFFFAOYSA-N
MW375.39 g/mol
LogP5.28
Rot. Bonds3

About 1-(3-ethyl-1,2-dimethylindol-5-yl)-1-[3-(trifluoromethyl)phenyl]urea

1-(3-ethyl-1,2-dimethylindol-5-yl)-1-[3-(trifluoromethyl)phenyl]urea (PubChem CID 70084992) has the molecular formula C20H20F3N3O and a molecular weight of 375.39 g/mol. Its IUPAC name is 1-(3-ethyl-1,2-dimethylindol-5-yl)-1-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(3-ethyl-1,2-dimethylindol-5-yl)-1-[3-(trifluoromethyl)phenyl]urea
PubChem CID70084992
Molecular FormulaC20H20F3N3O
Molecular Weight375.39 g/mol
Exact Mass375.16
IUPAC Name1-(3-ethyl-1,2-dimethylindol-5-yl)-1-[3-(trifluoromethyl)phenyl]urea
SMILESCCc1c(C)n(C)c2ccc(N(C(N)=O)c3cccc(C(F)(F)F)c3)cc12
InChIInChI=1S/C20H20F3N3O/c1-4-16-12(2)25(3)18-9-8-15(11-17(16)18)26(19(24)27)14-7-5-6-13(10-14)20(21,22)23/h5-11H,4H2,1-3H3,(H2,24,27)
InChIKeySBIQLWVJGFRKQZ-UHFFFAOYSA-N
XLogP5.28
TPSA51.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.39
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

4-[N-carbamoyl-3-(trifluoromethyl)anilino]benzoic acid
CID 70144203
3-[N-carbamoyl-3-(trifluoromethyl)anilino]benzoic acid
CID 18471636
ethyl N-carbamoyl-N-[3-(trifluoromethyl)phenyl]carbamate
CID 3054397
1-[4-[(6-methoxy-3-pyridinyl)oxy]phenyl]-1-[3-(trifluoromethyl)phenyl]urea
CID 162542494
1-(3-ethyl-1,2-dimethylindol-5-yl)-3-pyridin-2-ylurea
CID 19016482
ethyl N-ethyl-N-[3-(trifluoromethyl)phenyl]carbamate
CID 66804011
1-[4-[3-amino-1-(2-morpholin-4-ylethyl)indazol-4-yl]phenyl]-1-[3-(trifluoromethyl)phenyl]urea
CID 66680683
2-N,2-N-bis[3-(trifluoromethyl)phenyl]benzene-1,2-dicarboxamide
CID 53437295
3-N,6-N-dimethyl-3-N,9-bis(3-methylphenyl)-6-N-[3-(trifluoromethyl)phenyl]carbazole-3,6-diamine
CID 71202836
2-[N-ethyl-3-(trifluoromethyl)anilino]acetic acid
CID 83561847
1-methyl-1-[3-(trifluoromethyl)phenyl]thiourea
CID 131849076
ethyl N-[2-[N-acetyl-3-(trifluoromethyl)anilino]ethyl]carbamate
CID 113061465

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethyl-1,2-dimethylindol-5-yl)-1-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(3-ethyl-1,2-dimethylindol-5-yl)-1-[3-(trifluoromethyl)phenyl]urea (CID 70084992) is 1-(3-ethyl-1,2-dimethylindol-5-yl)-1-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(3-ethyl-1,2-dimethylindol-5-yl)-1-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(3-ethyl-1,2-dimethylindol-5-yl)-1-[3-(trifluoromethyl)phenyl]urea is CCc1c(C)n(C)c2ccc(N(C(N)=O)c3cccc(C(F)(F)F)c3)cc12.
What is the InChIKey of 1-(3-ethyl-1,2-dimethylindol-5-yl)-1-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is SBIQLWVJGFRKQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3O/c1-4-16-12(2)25(3)18-9-8-15(11-17(16)18)26(19(24)27)14-7-5-6-13(10-14)20(21,22)23/h5-11H,4H2,1-3H3,(H2,24,27).
What are the key properties of 1-(3-ethyl-1,2-dimethylindol-5-yl)-1-[3-(trifluoromethyl)phenyl]urea?
1-(3-ethyl-1,2-dimethylindol-5-yl)-1-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 375.39 g/mol, XLogP of 5.28, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethyl-1,2-dimethylindol-5-yl)-1-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 70084992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).