1-(5-chloro-2-methoxyphenyl)-3-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methyl]urea

C23H22ClN3O2S — CID 53049775

IUPAC1-(5-chloro-2-methoxyphenyl)-3-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methyl]urea
SMILESCCn1c(-c2cccs2)c(CNC(=O)Nc2cc(Cl)ccc2OC)c2ccccc21
InChIInChI=1S/C23H22ClN3O2S/c1-3-27-19-8-5-4-7-16(19)17(22(27)21-9-6-12-30-21)14-25-23(28)26-18-13-15(24)10-11-20(18)29-2/h4-13H,3,14H2,1-2H3,(H2,25,26,28)
InChIKeyZDLNOLJCQUPXQT-UHFFFAOYSA-N
MW439.97 g/mol
LogP6.37
Rot. Bonds6

About 1-(5-chloro-2-methoxyphenyl)-3-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methyl]urea

1-(5-chloro-2-methoxyphenyl)-3-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methyl]urea (PubChem CID 53049775) has the molecular formula C23H22ClN3O2S and a molecular weight of 439.97 g/mol. Its IUPAC name is 1-(5-chloro-2-methoxyphenyl)-3-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methyl]urea.

Molecular Properties

Compound Name1-(5-chloro-2-methoxyphenyl)-3-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methyl]urea
PubChem CID53049775
Molecular FormulaC23H22ClN3O2S
Molecular Weight439.97 g/mol
Exact Mass439.11
IUPAC Name1-(5-chloro-2-methoxyphenyl)-3-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methyl]urea
SMILESCCn1c(-c2cccs2)c(CNC(=O)Nc2cc(Cl)ccc2OC)c2ccccc21
InChIInChI=1S/C23H22ClN3O2S/c1-3-27-19-8-5-4-7-16(19)17(22(27)21-9-6-12-30-21)14-25-23(28)26-18-13-15(24)10-11-20(18)29-2/h4-13H,3,14H2,1-2H3,(H2,25,26,28)
InChIKeyZDLNOLJCQUPXQT-UHFFFAOYSA-N
XLogP6.37
TPSA55.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.97
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(5-chloro-2-methoxyphenyl)-3-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-chloro-4-fluorophenyl)-3-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methyl]urea
CID 53049778
1-(2,4-difluorophenyl)-3-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methyl]urea
CID 71843841
1-(5-chloro-2,4-dimethoxyphenyl)-3-[(1-methyl-2-thiophen-2-ylindol-3-yl)methyl]urea
CID 71843915
1-benzyl-3-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methyl]urea
CID 45106634
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-fluoro-4-methylphenyl)urea
CID 53049783
ethyl 3-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methylcarbamoylamino]propanoate
CID 71843825
1-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 53049786
1-[(1-benzyl-2-thiophen-2-ylindol-3-yl)methyl]-3-(3-chloro-2-methylphenyl)urea
CID 53049813
methyl 3-[(1-benzyl-2-thiophen-2-ylindol-3-yl)methylcarbamoylamino]benzoate
CID 53049834
methyl 2-[(1-methyl-2-thiophen-2-ylindol-3-yl)methylcarbamoylamino]benzoate
CID 71843928
1-(5-chloro-2-methoxyphenyl)-3-[(1-ethylpyrazol-4-yl)methyl]urea
CID 35276225

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methoxyphenyl)-3-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methyl]urea?
The IUPAC name of 1-(5-chloro-2-methoxyphenyl)-3-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methyl]urea (CID 53049775) is 1-(5-chloro-2-methoxyphenyl)-3-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methyl]urea.
What is the SMILES notation for 1-(5-chloro-2-methoxyphenyl)-3-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methyl]urea?
The canonical SMILES for 1-(5-chloro-2-methoxyphenyl)-3-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methyl]urea is CCn1c(-c2cccs2)c(CNC(=O)Nc2cc(Cl)ccc2OC)c2ccccc21.
What is the InChIKey of 1-(5-chloro-2-methoxyphenyl)-3-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methyl]urea?
The InChIKey is ZDLNOLJCQUPXQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O2S/c1-3-27-19-8-5-4-7-16(19)17(22(27)21-9-6-12-30-21)14-25-23(28)26-18-13-15(24)10-11-20(18)29-2/h4-13H,3,14H2,1-2H3,(H2,25,26,28).
What are the key properties of 1-(5-chloro-2-methoxyphenyl)-3-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methyl]urea?
1-(5-chloro-2-methoxyphenyl)-3-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methyl]urea has a molecular weight of 439.97 g/mol, XLogP of 6.37, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methoxyphenyl)-3-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methyl]urea is sourced from PubChem (CID 53049775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).