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

C25H25ClFN3O2S — CID 71843949

IUPAC3-(3-chloro-4-fluorophenyl)-1-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methyl]-1-(2-methoxyethyl)urea
SMILESCCn1c(-c2cccs2)c(CN(CCOC)C(=O)Nc2ccc(F)c(Cl)c2)c2ccccc21
InChIInChI=1S/C25H25ClFN3O2S/c1-3-30-22-8-5-4-7-18(22)19(24(30)23-9-6-14-33-23)16-29(12-13-32-2)25(31)28-17-10-11-21(27)20(26)15-17/h4-11,14-15H,3,12-13,16H2,1-2H3,(H,28,31)
InChIKeyUQOBTFRRXKNHQA-UHFFFAOYSA-N
MW486.01 g/mol
LogP6.86
Rot. Bonds8

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

3-(3-chloro-4-fluorophenyl)-1-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methyl]-1-(2-methoxyethyl)urea (PubChem CID 71843949) has the molecular formula C25H25ClFN3O2S and a molecular weight of 486.01 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)-1-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methyl]-1-(2-methoxyethyl)urea.

Molecular Properties

Compound Name3-(3-chloro-4-fluorophenyl)-1-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methyl]-1-(2-methoxyethyl)urea
PubChem CID71843949
Molecular FormulaC25H25ClFN3O2S
Molecular Weight486.01 g/mol
Exact Mass485.13
IUPAC Name3-(3-chloro-4-fluorophenyl)-1-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methyl]-1-(2-methoxyethyl)urea
SMILESCCn1c(-c2cccs2)c(CN(CCOC)C(=O)Nc2ccc(F)c(Cl)c2)c2ccccc21
InChIInChI=1S/C25H25ClFN3O2S/c1-3-30-22-8-5-4-7-18(22)19(24(30)23-9-6-14-33-23)16-29(12-13-32-2)25(31)28-17-10-11-21(27)20(26)15-17/h4-11,14-15H,3,12-13,16H2,1-2H3,(H,28,31)
InChIKeyUQOBTFRRXKNHQA-UHFFFAOYSA-N
XLogP6.86
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.01
LogP ≤ 56.86
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-(3-chloro-4-fluorophenyl)-1-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methyl]-1-(2-methoxyethyl)urea?
The IUPAC name of 3-(3-chloro-4-fluorophenyl)-1-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methyl]-1-(2-methoxyethyl)urea (CID 71843949) is 3-(3-chloro-4-fluorophenyl)-1-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methyl]-1-(2-methoxyethyl)urea.
What is the SMILES notation for 3-(3-chloro-4-fluorophenyl)-1-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methyl]-1-(2-methoxyethyl)urea?
The canonical SMILES for 3-(3-chloro-4-fluorophenyl)-1-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methyl]-1-(2-methoxyethyl)urea is CCn1c(-c2cccs2)c(CN(CCOC)C(=O)Nc2ccc(F)c(Cl)c2)c2ccccc21.
What is the InChIKey of 3-(3-chloro-4-fluorophenyl)-1-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methyl]-1-(2-methoxyethyl)urea?
The InChIKey is UQOBTFRRXKNHQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClFN3O2S/c1-3-30-22-8-5-4-7-18(22)19(24(30)23-9-6-14-33-23)16-29(12-13-32-2)25(31)28-17-10-11-21(27)20(26)15-17/h4-11,14-15H,3,12-13,16H2,1-2H3,(H,28,31).
What are the key properties of 3-(3-chloro-4-fluorophenyl)-1-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methyl]-1-(2-methoxyethyl)urea?
3-(3-chloro-4-fluorophenyl)-1-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methyl]-1-(2-methoxyethyl)urea has a molecular weight of 486.01 g/mol, XLogP of 6.86, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-fluorophenyl)-1-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methyl]-1-(2-methoxyethyl)urea is sourced from PubChem (CID 71843949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).