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

C25H26FN3O2S — CID 71843942

IUPAC1-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methyl]-3-(2-fluorophenyl)-1-(2-methoxyethyl)urea
SMILESCCn1c(-c2cccs2)c(CN(CCOC)C(=O)Nc2ccccc2F)c2ccccc21
InChIInChI=1S/C25H26FN3O2S/c1-3-29-22-12-7-4-9-18(22)19(24(29)23-13-8-16-32-23)17-28(14-15-31-2)25(30)27-21-11-6-5-10-20(21)26/h4-13,16H,3,14-15,17H2,1-2H3,(H,27,30)
InChIKeyXJVSIXRSESUNNE-UHFFFAOYSA-N
MW451.57 g/mol
LogP6.21
Rot. Bonds8

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

1-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methyl]-3-(2-fluorophenyl)-1-(2-methoxyethyl)urea (PubChem CID 71843942) has the molecular formula C25H26FN3O2S and a molecular weight of 451.57 g/mol. Its IUPAC name is 1-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methyl]-3-(2-fluorophenyl)-1-(2-methoxyethyl)urea.

Molecular Properties

Compound Name1-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methyl]-3-(2-fluorophenyl)-1-(2-methoxyethyl)urea
PubChem CID71843942
Molecular FormulaC25H26FN3O2S
Molecular Weight451.57 g/mol
Exact Mass451.17
IUPAC Name1-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methyl]-3-(2-fluorophenyl)-1-(2-methoxyethyl)urea
SMILESCCn1c(-c2cccs2)c(CN(CCOC)C(=O)Nc2ccccc2F)c2ccccc21
InChIInChI=1S/C25H26FN3O2S/c1-3-29-22-12-7-4-9-18(22)19(24(29)23-13-8-16-32-23)17-28(14-15-31-2)25(30)27-21-11-6-5-10-20(21)26/h4-13,16H,3,14-15,17H2,1-2H3,(H,27,30)
InChIKeyXJVSIXRSESUNNE-UHFFFAOYSA-N
XLogP6.21
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.57
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methyl]-3-(2-fluorophenyl)-1-(2-methoxyethyl)urea?
The IUPAC name of 1-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methyl]-3-(2-fluorophenyl)-1-(2-methoxyethyl)urea (CID 71843942) is 1-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methyl]-3-(2-fluorophenyl)-1-(2-methoxyethyl)urea.
What is the SMILES notation for 1-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methyl]-3-(2-fluorophenyl)-1-(2-methoxyethyl)urea?
The canonical SMILES for 1-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methyl]-3-(2-fluorophenyl)-1-(2-methoxyethyl)urea is CCn1c(-c2cccs2)c(CN(CCOC)C(=O)Nc2ccccc2F)c2ccccc21.
What is the InChIKey of 1-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methyl]-3-(2-fluorophenyl)-1-(2-methoxyethyl)urea?
The InChIKey is XJVSIXRSESUNNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O2S/c1-3-29-22-12-7-4-9-18(22)19(24(29)23-13-8-16-32-23)17-28(14-15-31-2)25(30)27-21-11-6-5-10-20(21)26/h4-13,16H,3,14-15,17H2,1-2H3,(H,27,30).
What are the key properties of 1-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methyl]-3-(2-fluorophenyl)-1-(2-methoxyethyl)urea?
1-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methyl]-3-(2-fluorophenyl)-1-(2-methoxyethyl)urea has a molecular weight of 451.57 g/mol, XLogP of 6.21, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methyl]-3-(2-fluorophenyl)-1-(2-methoxyethyl)urea is sourced from PubChem (CID 71843942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).