1-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea

C23H20F3N3OS — CID 53049786

IUPAC1-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCCn1c(-c2cccs2)c(CNC(=O)Nc2cccc(C(F)(F)F)c2)c2ccccc21
InChIInChI=1S/C23H20F3N3OS/c1-2-29-19-10-4-3-9-17(19)18(21(29)20-11-6-12-31-20)14-27-22(30)28-16-8-5-7-15(13-16)23(24,25)26/h3-13H,2,14H2,1H3,(H2,27,28,30)
InChIKeyOTGPOZYUTUTDBX-UHFFFAOYSA-N
MW443.49 g/mol
LogP6.73
Rot. Bonds5

About 1-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 53049786) has the molecular formula C23H20F3N3OS and a molecular weight of 443.49 g/mol. Its IUPAC name is 1-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID53049786
Molecular FormulaC23H20F3N3OS
Molecular Weight443.49 g/mol
Exact Mass443.13
IUPAC Name1-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCCn1c(-c2cccs2)c(CNC(=O)Nc2cccc(C(F)(F)F)c2)c2ccccc21
InChIInChI=1S/C23H20F3N3OS/c1-2-29-19-10-4-3-9-17(19)18(21(29)20-11-6-12-31-20)14-27-22(30)28-16-8-5-7-15(13-16)23(24,25)26/h3-13H,2,14H2,1H3,(H2,27,28,30)
InChIKeyOTGPOZYUTUTDBX-UHFFFAOYSA-N
XLogP6.73
TPSA46.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.49
LogP ≤ 56.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methyl]-3-(3-methylphenyl)urea
CID 71843856
1-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methyl]-3-(3-fluoro-4-methylphenyl)urea
CID 53049783
1-(3-chloro-4-fluorophenyl)-3-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methyl]urea
CID 53049778
1-benzyl-3-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methyl]urea
CID 45106634
1-(2,4-difluorophenyl)-3-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methyl]urea
CID 71843841
methyl 3-[(1-benzyl-2-thiophen-2-ylindol-3-yl)methylcarbamoylamino]benzoate
CID 53049834
1-(5-chloro-2-methoxyphenyl)-3-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methyl]urea
CID 53049775
ethyl 3-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methylcarbamoylamino]propanoate
CID 71843825
1-[(1-benzyl-2-thiophen-2-ylindol-3-yl)methyl]-3-(4-fluorophenyl)urea
CID 53049817
1-[(1-benzyl-2-thiophen-2-ylindol-3-yl)methyl]-3-(3-chloro-2-methylphenyl)urea
CID 53049813
1-[[3-(3-aminoindazol-1-yl)phenyl]methyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 151196094
1-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 19328827

Frequently Asked Questions

What is the IUPAC name of 1-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 53049786) is 1-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea is CCn1c(-c2cccs2)c(CNC(=O)Nc2cccc(C(F)(F)F)c2)c2ccccc21.
What is the InChIKey of 1-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is OTGPOZYUTUTDBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N3OS/c1-2-29-19-10-4-3-9-17(19)18(21(29)20-11-6-12-31-20)14-27-22(30)28-16-8-5-7-15(13-16)23(24,25)26/h3-13H,2,14H2,1H3,(H2,27,28,30).
What are the key properties of 1-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 443.49 g/mol, XLogP of 6.73, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 53049786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).