methyl 2-[(1-methyl-2-thiophen-2-ylindol-3-yl)methylcarbamoylamino]benzoate

C23H21N3O3S — CID 71843928

IUPACmethyl 2-[(1-methyl-2-thiophen-2-ylindol-3-yl)methylcarbamoylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)NCc1c(-c2cccs2)n(C)c2ccccc12
InChIInChI=1S/C23H21N3O3S/c1-26-19-11-6-4-8-15(19)17(21(26)20-12-7-13-30-20)14-24-23(28)25-18-10-5-3-9-16(18)22(27)29-2/h3-13H,14H2,1-2H3,(H2,24,25,28)
InChIKeyXVQNOXGOZZPGCY-UHFFFAOYSA-N
MW419.51 g/mol
LogP5.02
Rot. Bonds5

About methyl 2-[(1-methyl-2-thiophen-2-ylindol-3-yl)methylcarbamoylamino]benzoate

methyl 2-[(1-methyl-2-thiophen-2-ylindol-3-yl)methylcarbamoylamino]benzoate (PubChem CID 71843928) has the molecular formula C23H21N3O3S and a molecular weight of 419.51 g/mol. Its IUPAC name is methyl 2-[(1-methyl-2-thiophen-2-ylindol-3-yl)methylcarbamoylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[(1-methyl-2-thiophen-2-ylindol-3-yl)methylcarbamoylamino]benzoate
PubChem CID71843928
Molecular FormulaC23H21N3O3S
Molecular Weight419.51 g/mol
Exact Mass419.13
IUPAC Namemethyl 2-[(1-methyl-2-thiophen-2-ylindol-3-yl)methylcarbamoylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)NCc1c(-c2cccs2)n(C)c2ccccc12
InChIInChI=1S/C23H21N3O3S/c1-26-19-11-6-4-8-15(19)17(21(26)20-12-7-13-30-20)14-24-23(28)25-18-10-5-3-9-16(18)22(27)29-2/h3-13H,14H2,1-2H3,(H2,24,25,28)
InChIKeyXVQNOXGOZZPGCY-UHFFFAOYSA-N
XLogP5.02
TPSA72.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.51
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[(1-methyl-2-thiophen-2-ylindol-3-yl)methylcarbamoylamino]benzoate 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-(5-chloro-2,4-dimethoxyphenyl)-3-[(1-methyl-2-thiophen-2-ylindol-3-yl)methyl]urea
CID 71843915
1-cyclopentyl-3-[(1-methyl-2-thiophen-2-ylindol-3-yl)methyl]urea
CID 71843890
ethyl (3R)-3-[(1-methyl-2-thiophen-2-ylindol-3-yl)methylcarbamoylamino]-3-phenylpropanoate
CID 95063417
1-[(1-benzyl-2-thiophen-2-ylindol-3-yl)methyl]-3-(3-chloro-2-methylphenyl)urea
CID 53049813
1-(2,4-difluorophenyl)-3-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methyl]urea
CID 71843841
1-benzyl-3-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methyl]urea
CID 45106634
methyl 2-(thiophen-2-ylcarbamoylamino)benzoate
CID 3235857
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
1-[(1-benzyl-2-thiophen-2-ylindol-3-yl)methyl]-3-(4-fluorophenyl)urea
CID 53049817
ethyl 3-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methylcarbamoylamino]propanoate
CID 71843825
1-(3-chloro-4-fluorophenyl)-3-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methyl]urea
CID 53049778

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1-methyl-2-thiophen-2-ylindol-3-yl)methylcarbamoylamino]benzoate?
The IUPAC name of methyl 2-[(1-methyl-2-thiophen-2-ylindol-3-yl)methylcarbamoylamino]benzoate (CID 71843928) is methyl 2-[(1-methyl-2-thiophen-2-ylindol-3-yl)methylcarbamoylamino]benzoate.
What is the SMILES notation for methyl 2-[(1-methyl-2-thiophen-2-ylindol-3-yl)methylcarbamoylamino]benzoate?
The canonical SMILES for methyl 2-[(1-methyl-2-thiophen-2-ylindol-3-yl)methylcarbamoylamino]benzoate is COC(=O)c1ccccc1NC(=O)NCc1c(-c2cccs2)n(C)c2ccccc12.
What is the InChIKey of methyl 2-[(1-methyl-2-thiophen-2-ylindol-3-yl)methylcarbamoylamino]benzoate?
The InChIKey is XVQNOXGOZZPGCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O3S/c1-26-19-11-6-4-8-15(19)17(21(26)20-12-7-13-30-20)14-24-23(28)25-18-10-5-3-9-16(18)22(27)29-2/h3-13H,14H2,1-2H3,(H2,24,25,28).
What are the key properties of methyl 2-[(1-methyl-2-thiophen-2-ylindol-3-yl)methylcarbamoylamino]benzoate?
methyl 2-[(1-methyl-2-thiophen-2-ylindol-3-yl)methylcarbamoylamino]benzoate has a molecular weight of 419.51 g/mol, XLogP of 5.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1-methyl-2-thiophen-2-ylindol-3-yl)methylcarbamoylamino]benzoate is sourced from PubChem (CID 71843928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).