ethyl 3-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methylcarbamoylamino]propanoate

C21H25N3O3S — CID 71843825

IUPACethyl 3-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methylcarbamoylamino]propanoate
SMILESCCOC(=O)CCNC(=O)NCc1c(-c2cccs2)n(CC)c2ccccc12
InChIInChI=1S/C21H25N3O3S/c1-3-24-17-9-6-5-8-15(17)16(20(24)18-10-7-13-28-18)14-23-21(26)22-12-11-19(25)27-4-2/h5-10,13H,3-4,11-12,14H2,1-2H3,(H2,22,23,26)
InChIKeyBERMXNRNDOYBMT-UHFFFAOYSA-N
MW399.52 g/mol
LogP4.14
Rot. Bonds8

About ethyl 3-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methylcarbamoylamino]propanoate

ethyl 3-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methylcarbamoylamino]propanoate (PubChem CID 71843825) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is ethyl 3-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methylcarbamoylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methylcarbamoylamino]propanoate
PubChem CID71843825
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC Nameethyl 3-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methylcarbamoylamino]propanoate
SMILESCCOC(=O)CCNC(=O)NCc1c(-c2cccs2)n(CC)c2ccccc12
InChIInChI=1S/C21H25N3O3S/c1-3-24-17-9-6-5-8-15(17)16(20(24)18-10-7-13-28-18)14-23-21(26)22-12-11-19(25)27-4-2/h5-10,13H,3-4,11-12,14H2,1-2H3,(H2,22,23,26)
InChIKeyBERMXNRNDOYBMT-UHFFFAOYSA-N
XLogP4.14
TPSA72.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
1-(5-chloro-2-methoxyphenyl)-3-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methyl]urea
CID 53049775
1-(2,4-difluorophenyl)-3-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methyl]urea
CID 71843841
ethyl (3R)-3-[(1-methyl-2-thiophen-2-ylindol-3-yl)methylcarbamoylamino]-3-phenylpropanoate
CID 95063417
1-(3-chloro-4-fluorophenyl)-3-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methyl]urea
CID 53049778
ethyl (3S)-3-[(1-methyl-2-thiophen-2-ylindol-3-yl)methylcarbamoylamino]-3-phenylpropanoate
CID 95063416
1-[(1-benzyl-2-thiophen-2-ylindol-3-yl)methyl]-3-(3-chloro-2-methylphenyl)urea
CID 53049813
1-[(1-benzyl-2-thiophen-2-ylindol-3-yl)methyl]-3-(4-fluorophenyl)urea
CID 53049817
methyl 3-[(1-benzyl-2-thiophen-2-ylindol-3-yl)methylcarbamoylamino]benzoate
CID 53049834
1-[(1-benzyl-2-thiophen-2-ylindol-3-yl)methyl]-3-cyclohexylurea
CID 71843816

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methylcarbamoylamino]propanoate?
The IUPAC name of ethyl 3-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methylcarbamoylamino]propanoate (CID 71843825) is ethyl 3-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methylcarbamoylamino]propanoate.
What is the SMILES notation for ethyl 3-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methylcarbamoylamino]propanoate?
The canonical SMILES for ethyl 3-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methylcarbamoylamino]propanoate is CCOC(=O)CCNC(=O)NCc1c(-c2cccs2)n(CC)c2ccccc12.
What is the InChIKey of ethyl 3-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methylcarbamoylamino]propanoate?
The InChIKey is BERMXNRNDOYBMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S/c1-3-24-17-9-6-5-8-15(17)16(20(24)18-10-7-13-28-18)14-23-21(26)22-12-11-19(25)27-4-2/h5-10,13H,3-4,11-12,14H2,1-2H3,(H2,22,23,26).
What are the key properties of ethyl 3-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methylcarbamoylamino]propanoate?
ethyl 3-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methylcarbamoylamino]propanoate has a molecular weight of 399.52 g/mol, XLogP of 4.14, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(1-ethyl-2-thiophen-2-ylindol-3-yl)methylcarbamoylamino]propanoate is sourced from PubChem (CID 71843825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).