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

C23H23N3OS — CID 45106634

IUPAC1-benzyl-3-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methyl]urea
SMILESCCn1c(-c2cccs2)c(CNC(=O)NCc2ccccc2)c2ccccc21
InChIInChI=1S/C23H23N3OS/c1-2-26-20-12-7-6-11-18(20)19(22(26)21-13-8-14-28-21)16-25-23(27)24-15-17-9-4-3-5-10-17/h3-14H,2,15-16H2,1H3,(H2,24,25,27)
InChIKeyUPJIMADAZWNUDW-UHFFFAOYSA-N
MW389.52 g/mol
LogP5.39
Rot. Bonds6

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

1-benzyl-3-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methyl]urea (PubChem CID 45106634) has the molecular formula C23H23N3OS and a molecular weight of 389.52 g/mol. Its IUPAC name is 1-benzyl-3-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methyl]urea.

Molecular Properties

Compound Name1-benzyl-3-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methyl]urea
PubChem CID45106634
Molecular FormulaC23H23N3OS
Molecular Weight389.52 g/mol
Exact Mass389.16
IUPAC Name1-benzyl-3-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methyl]urea
SMILESCCn1c(-c2cccs2)c(CNC(=O)NCc2ccccc2)c2ccccc21
InChIInChI=1S/C23H23N3OS/c1-2-26-20-12-7-6-11-18(20)19(22(26)21-13-8-14-28-21)16-25-23(27)24-15-17-9-4-3-5-10-17/h3-14H,2,15-16H2,1H3,(H2,24,25,27)
InChIKeyUPJIMADAZWNUDW-UHFFFAOYSA-N
XLogP5.39
TPSA46.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.52
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-benzyl-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

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-methylphenyl)urea
CID 71843856
1-(2,4-difluorophenyl)-3-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methyl]urea
CID 71843841
1-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methyl]-3-(3-fluoro-4-methylphenyl)urea
CID 53049783
1-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 53049786
1-(3-chloro-4-fluorophenyl)-3-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methyl]urea
CID 53049778
1-(5-chloro-2-methoxyphenyl)-3-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methyl]urea
CID 53049775
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methyl]urea
CID 45106630
1-[(1-benzyl-2-thiophen-2-ylindol-3-yl)methyl]-3-(4-fluorophenyl)urea
CID 53049817
1-[(1-benzyl-2-thiophen-2-ylindol-3-yl)methyl]-3-cyclohexylurea
CID 71843816
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

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methyl]urea?
The IUPAC name of 1-benzyl-3-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methyl]urea (CID 45106634) is 1-benzyl-3-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methyl]urea.
What is the SMILES notation for 1-benzyl-3-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methyl]urea?
The canonical SMILES for 1-benzyl-3-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methyl]urea is CCn1c(-c2cccs2)c(CNC(=O)NCc2ccccc2)c2ccccc21.
What is the InChIKey of 1-benzyl-3-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methyl]urea?
The InChIKey is UPJIMADAZWNUDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3OS/c1-2-26-20-12-7-6-11-18(20)19(22(26)21-13-8-14-28-21)16-25-23(27)24-15-17-9-4-3-5-10-17/h3-14H,2,15-16H2,1H3,(H2,24,25,27).
What are the key properties of 1-benzyl-3-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methyl]urea?
1-benzyl-3-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methyl]urea has a molecular weight of 389.52 g/mol, XLogP of 5.39, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methyl]urea is sourced from PubChem (CID 45106634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).