3-(2,5-difluorophenyl)-1-(2-methoxyethyl)-1-[(1-methyl-2-thiophen-2-ylindol-3-yl)methyl]urea

C24H23F2N3O2S — CID 71843974

IUPAC3-(2,5-difluorophenyl)-1-(2-methoxyethyl)-1-[(1-methyl-2-thiophen-2-ylindol-3-yl)methyl]urea
SMILESCOCCN(Cc1c(-c2cccs2)n(C)c2ccccc12)C(=O)Nc1cc(F)ccc1F
InChIInChI=1S/C24H23F2N3O2S/c1-28-21-7-4-3-6-17(21)18(23(28)22-8-5-13-32-22)15-29(11-12-31-2)24(30)27-20-14-16(25)9-10-19(20)26/h3-10,13-14H,11-12,15H2,1-2H3,(H,27,30)
InChIKeyQGSFGBLLUXOVPQ-UHFFFAOYSA-N
MW455.53 g/mol
LogP5.87
Rot. Bonds7

About 3-(2,5-difluorophenyl)-1-(2-methoxyethyl)-1-[(1-methyl-2-thiophen-2-ylindol-3-yl)methyl]urea

3-(2,5-difluorophenyl)-1-(2-methoxyethyl)-1-[(1-methyl-2-thiophen-2-ylindol-3-yl)methyl]urea (PubChem CID 71843974) has the molecular formula C24H23F2N3O2S and a molecular weight of 455.53 g/mol. Its IUPAC name is 3-(2,5-difluorophenyl)-1-(2-methoxyethyl)-1-[(1-methyl-2-thiophen-2-ylindol-3-yl)methyl]urea.

Molecular Properties

Compound Name3-(2,5-difluorophenyl)-1-(2-methoxyethyl)-1-[(1-methyl-2-thiophen-2-ylindol-3-yl)methyl]urea
PubChem CID71843974
Molecular FormulaC24H23F2N3O2S
Molecular Weight455.53 g/mol
Exact Mass455.15
IUPAC Name3-(2,5-difluorophenyl)-1-(2-methoxyethyl)-1-[(1-methyl-2-thiophen-2-ylindol-3-yl)methyl]urea
SMILESCOCCN(Cc1c(-c2cccs2)n(C)c2ccccc12)C(=O)Nc1cc(F)ccc1F
InChIInChI=1S/C24H23F2N3O2S/c1-28-21-7-4-3-6-17(21)18(23(28)22-8-5-13-32-22)15-29(11-12-31-2)24(30)27-20-14-16(25)9-10-19(20)26/h3-10,13-14H,11-12,15H2,1-2H3,(H,27,30)
InChIKeyQGSFGBLLUXOVPQ-UHFFFAOYSA-N
XLogP5.87
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.53
LogP ≤ 55.87
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 3-(2,5-difluorophenyl)-1-(2-methoxyethyl)-1-[(1-methyl-2-thiophen-2-ylindol-3-yl)methyl]urea?
The IUPAC name of 3-(2,5-difluorophenyl)-1-(2-methoxyethyl)-1-[(1-methyl-2-thiophen-2-ylindol-3-yl)methyl]urea (CID 71843974) is 3-(2,5-difluorophenyl)-1-(2-methoxyethyl)-1-[(1-methyl-2-thiophen-2-ylindol-3-yl)methyl]urea.
What is the SMILES notation for 3-(2,5-difluorophenyl)-1-(2-methoxyethyl)-1-[(1-methyl-2-thiophen-2-ylindol-3-yl)methyl]urea?
The canonical SMILES for 3-(2,5-difluorophenyl)-1-(2-methoxyethyl)-1-[(1-methyl-2-thiophen-2-ylindol-3-yl)methyl]urea is COCCN(Cc1c(-c2cccs2)n(C)c2ccccc12)C(=O)Nc1cc(F)ccc1F.
What is the InChIKey of 3-(2,5-difluorophenyl)-1-(2-methoxyethyl)-1-[(1-methyl-2-thiophen-2-ylindol-3-yl)methyl]urea?
The InChIKey is QGSFGBLLUXOVPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N3O2S/c1-28-21-7-4-3-6-17(21)18(23(28)22-8-5-13-32-22)15-29(11-12-31-2)24(30)27-20-14-16(25)9-10-19(20)26/h3-10,13-14H,11-12,15H2,1-2H3,(H,27,30).
What are the key properties of 3-(2,5-difluorophenyl)-1-(2-methoxyethyl)-1-[(1-methyl-2-thiophen-2-ylindol-3-yl)methyl]urea?
3-(2,5-difluorophenyl)-1-(2-methoxyethyl)-1-[(1-methyl-2-thiophen-2-ylindol-3-yl)methyl]urea has a molecular weight of 455.53 g/mol, XLogP of 5.87, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-difluorophenyl)-1-(2-methoxyethyl)-1-[(1-methyl-2-thiophen-2-ylindol-3-yl)methyl]urea is sourced from PubChem (CID 71843974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).