1-(3-chloro-4-fluorophenyl)-3-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methyl]urea

C22H19ClFN3OS — CID 53049778

IUPAC1-(3-chloro-4-fluorophenyl)-3-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methyl]urea
SMILESCCn1c(-c2cccs2)c(CNC(=O)Nc2ccc(F)c(Cl)c2)c2ccccc21
InChIInChI=1S/C22H19ClFN3OS/c1-2-27-19-7-4-3-6-15(19)16(21(27)20-8-5-11-29-20)13-25-22(28)26-14-9-10-18(24)17(23)12-14/h3-12H,2,13H2,1H3,(H2,25,26,28)
InChIKeyUYZOOBHKHYRUTQ-UHFFFAOYSA-N
MW427.93 g/mol
LogP6.50
Rot. Bonds5

About 1-(3-chloro-4-fluorophenyl)-3-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methyl]urea

1-(3-chloro-4-fluorophenyl)-3-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methyl]urea (PubChem CID 53049778) has the molecular formula C22H19ClFN3OS and a molecular weight of 427.93 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methyl]urea.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methyl]urea
PubChem CID53049778
Molecular FormulaC22H19ClFN3OS
Molecular Weight427.93 g/mol
Exact Mass427.09
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methyl]urea
SMILESCCn1c(-c2cccs2)c(CNC(=O)Nc2ccc(F)c(Cl)c2)c2ccccc21
InChIInChI=1S/C22H19ClFN3OS/c1-2-27-19-7-4-3-6-15(19)16(21(27)20-8-5-11-29-20)13-25-22(28)26-14-9-10-18(24)17(23)12-14/h3-12H,2,13H2,1H3,(H2,25,26,28)
InChIKeyUYZOOBHKHYRUTQ-UHFFFAOYSA-N
XLogP6.50
TPSA46.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.93
LogP ≤ 56.50
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-fluoro-4-methylphenyl)urea
CID 53049783
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-(trifluoromethyl)phenyl]urea
CID 53049786
1-(2,4-difluorophenyl)-3-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methyl]urea
CID 71843841
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methyl]urea
CID 45106630
3-(3-chloro-4-fluorophenyl)-1-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methyl]-1-(2-methoxyethyl)urea
CID 71843949
1-benzyl-3-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methyl]urea
CID 45106634
1-[(1-benzyl-2-thiophen-2-ylindol-3-yl)methyl]-3-(4-fluorophenyl)urea
CID 53049817
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-(3-chloro-2-methylphenyl)urea
CID 53049813
N-(3-chloro-4-fluorophenyl)-2-(1-oxo-4-thiophen-2-ylphthalazin-2-yl)acetamide
CID 18288671
1-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methyl]-3-(2-fluorophenyl)-1-(2-methoxyethyl)urea
CID 71843942

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methyl]urea?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methyl]urea (CID 53049778) is 1-(3-chloro-4-fluorophenyl)-3-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methyl]urea.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methyl]urea?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methyl]urea is CCn1c(-c2cccs2)c(CNC(=O)Nc2ccc(F)c(Cl)c2)c2ccccc21.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methyl]urea?
The InChIKey is UYZOOBHKHYRUTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClFN3OS/c1-2-27-19-7-4-3-6-15(19)16(21(27)20-8-5-11-29-20)13-25-22(28)26-14-9-10-18(24)17(23)12-14/h3-12H,2,13H2,1H3,(H2,25,26,28).
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methyl]urea?
1-(3-chloro-4-fluorophenyl)-3-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methyl]urea has a molecular weight of 427.93 g/mol, XLogP of 6.50, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-3-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methyl]urea is sourced from PubChem (CID 53049778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).