1-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methyl]-3-(3-fluoro-4-methylphenyl)urea

C23H22FN3OS — CID 53049783

IUPAC1-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methyl]-3-(3-fluoro-4-methylphenyl)urea
SMILESCCn1c(-c2cccs2)c(CNC(=O)Nc2ccc(C)c(F)c2)c2ccccc21
InChIInChI=1S/C23H22FN3OS/c1-3-27-20-8-5-4-7-17(20)18(22(27)21-9-6-12-29-21)14-25-23(28)26-16-11-10-15(2)19(24)13-16/h4-13H,3,14H2,1-2H3,(H2,25,26,28)
InChIKeyNKCCKPYMSIBDTL-UHFFFAOYSA-N
MW407.51 g/mol
LogP6.16
Rot. Bonds5

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

1-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methyl]-3-(3-fluoro-4-methylphenyl)urea (PubChem CID 53049783) has the molecular formula C23H22FN3OS and a molecular weight of 407.51 g/mol. Its IUPAC name is 1-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methyl]-3-(3-fluoro-4-methylphenyl)urea.

Molecular Properties

Compound Name1-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methyl]-3-(3-fluoro-4-methylphenyl)urea
PubChem CID53049783
Molecular FormulaC23H22FN3OS
Molecular Weight407.51 g/mol
Exact Mass407.15
IUPAC Name1-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methyl]-3-(3-fluoro-4-methylphenyl)urea
SMILESCCn1c(-c2cccs2)c(CNC(=O)Nc2ccc(C)c(F)c2)c2ccccc21
InChIInChI=1S/C23H22FN3OS/c1-3-27-20-8-5-4-7-17(20)18(22(27)21-9-6-12-29-21)14-25-23(28)26-16-11-10-15(2)19(24)13-16/h4-13H,3,14H2,1-2H3,(H2,25,26,28)
InChIKeyNKCCKPYMSIBDTL-UHFFFAOYSA-N
XLogP6.16
TPSA46.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.51
LogP ≤ 56.16
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-(3-chloro-4-fluorophenyl)-3-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methyl]urea
CID 53049778
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
1-benzyl-3-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methyl]urea
CID 45106634
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
3-(3-chloro-4-fluorophenyl)-1-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methyl]-1-(2-methoxyethyl)urea
CID 71843949
1-[(1-benzyl-2-thiophen-2-ylindol-3-yl)methyl]-3-(3-chloro-2-methylphenyl)urea
CID 53049813
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-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methyl]-3-(3-fluoro-4-methylphenyl)urea?
The IUPAC name of 1-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methyl]-3-(3-fluoro-4-methylphenyl)urea (CID 53049783) is 1-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methyl]-3-(3-fluoro-4-methylphenyl)urea.
What is the SMILES notation for 1-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methyl]-3-(3-fluoro-4-methylphenyl)urea?
The canonical SMILES for 1-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methyl]-3-(3-fluoro-4-methylphenyl)urea is CCn1c(-c2cccs2)c(CNC(=O)Nc2ccc(C)c(F)c2)c2ccccc21.
What is the InChIKey of 1-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methyl]-3-(3-fluoro-4-methylphenyl)urea?
The InChIKey is NKCCKPYMSIBDTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3OS/c1-3-27-20-8-5-4-7-17(20)18(22(27)21-9-6-12-29-21)14-25-23(28)26-16-11-10-15(2)19(24)13-16/h4-13H,3,14H2,1-2H3,(H2,25,26,28).
What are the key properties of 1-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methyl]-3-(3-fluoro-4-methylphenyl)urea?
1-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methyl]-3-(3-fluoro-4-methylphenyl)urea has a molecular weight of 407.51 g/mol, XLogP of 6.16, 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-fluoro-4-methylphenyl)urea is sourced from PubChem (CID 53049783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).