3-[2-(4-methoxy-1H-indol-3-yl)ethyl]-1-methyl-1-(thiolan-3-yl)urea

C17H23N3O2S — CID 84597587

IUPAC3-[2-(4-methoxy-1H-indol-3-yl)ethyl]-1-methyl-1-(thiolan-3-yl)urea
SMILESCOc1cccc2[nH]cc(CCNC(=O)N(C)C3CCSC3)c12
InChIInChI=1S/C17H23N3O2S/c1-20(13-7-9-23-11-13)17(21)18-8-6-12-10-19-14-4-3-5-15(22-2)16(12)14/h3-5,10,13,19H,6-9,11H2,1-2H3,(H,18,21)
InChIKeyBZVMXMCSBPOIHY-UHFFFAOYSA-N
MW333.46 g/mol
LogP2.87
Rot. Bonds5

About 3-[2-(4-methoxy-1H-indol-3-yl)ethyl]-1-methyl-1-(thiolan-3-yl)urea

3-[2-(4-methoxy-1H-indol-3-yl)ethyl]-1-methyl-1-(thiolan-3-yl)urea (PubChem CID 84597587) has the molecular formula C17H23N3O2S and a molecular weight of 333.46 g/mol. Its IUPAC name is 3-[2-(4-methoxy-1H-indol-3-yl)ethyl]-1-methyl-1-(thiolan-3-yl)urea.

Molecular Properties

Compound Name3-[2-(4-methoxy-1H-indol-3-yl)ethyl]-1-methyl-1-(thiolan-3-yl)urea
PubChem CID84597587
Molecular FormulaC17H23N3O2S
Molecular Weight333.46 g/mol
Exact Mass333.15
IUPAC Name3-[2-(4-methoxy-1H-indol-3-yl)ethyl]-1-methyl-1-(thiolan-3-yl)urea
SMILESCOc1cccc2[nH]cc(CCNC(=O)N(C)C3CCSC3)c12
InChIInChI=1S/C17H23N3O2S/c1-20(13-7-9-23-11-13)17(21)18-8-6-12-10-19-14-4-3-5-15(22-2)16(12)14/h3-5,10,13,19H,6-9,11H2,1-2H3,(H,18,21)
InChIKeyBZVMXMCSBPOIHY-UHFFFAOYSA-N
XLogP2.87
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-hydroxy-N-[2-(4-methoxy-1H-indol-3-yl)ethyl]acetamide
CID 110003288
3-[2-(4-fluoro-1H-indol-3-yl)ethyl]-1-(3-hydroxycyclobutyl)-1-methylurea
CID 167820299
3-(hydroxymethyl)-N-[2-(4-methoxy-1H-indol-3-yl)ethyl]pyrrolidine-1-carboxamide
CID 84597590
2-[[(2-methoxyethylamino)-[2-(4-methoxy-1H-indol-3-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide
CID 110036181
1-[(3-hydroxycyclohexyl)methyl]-3-[2-(4-methoxy-1H-indol-3-yl)ethyl]urea
CID 110013344
1-(1-hydroxypropan-2-yl)-3-[2-(4-methoxy-1H-indol-3-yl)ethyl]urea
CID 110013288
N-[2-(4-methoxy-1H-indol-3-yl)ethyl]-2-azaspiro[3.4]octane-3-carboxamide
CID 154785065
6-amino-N-[2-(4-methoxy-1H-indol-3-yl)ethyl]bicyclo[3.2.0]heptane-3-carboxamide
CID 154772694
N-[2-[4-(hydroxymethyl)phenyl]ethyl]-2-(4-methoxy-1H-indol-3-yl)acetamide
CID 110009904
1-[2-(4-methoxy-1H-indol-3-yl)ethyl]-3-[(1S,6R,7R)-2-oxabicyclo[4.2.0]octan-7-yl]urea
CID 129399452
2-[[(3-ethoxypropylamino)-[2-(4-methoxy-1H-indol-3-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110034206
1-[2-(4-methoxy-1H-indol-3-yl)ethyl]-3-[(1S,6S,7R)-2-oxabicyclo[4.2.0]octan-7-yl]urea
CID 99857361

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methoxy-1H-indol-3-yl)ethyl]-1-methyl-1-(thiolan-3-yl)urea?
The IUPAC name of 3-[2-(4-methoxy-1H-indol-3-yl)ethyl]-1-methyl-1-(thiolan-3-yl)urea (CID 84597587) is 3-[2-(4-methoxy-1H-indol-3-yl)ethyl]-1-methyl-1-(thiolan-3-yl)urea.
What is the SMILES notation for 3-[2-(4-methoxy-1H-indol-3-yl)ethyl]-1-methyl-1-(thiolan-3-yl)urea?
The canonical SMILES for 3-[2-(4-methoxy-1H-indol-3-yl)ethyl]-1-methyl-1-(thiolan-3-yl)urea is COc1cccc2[nH]cc(CCNC(=O)N(C)C3CCSC3)c12.
What is the InChIKey of 3-[2-(4-methoxy-1H-indol-3-yl)ethyl]-1-methyl-1-(thiolan-3-yl)urea?
The InChIKey is BZVMXMCSBPOIHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2S/c1-20(13-7-9-23-11-13)17(21)18-8-6-12-10-19-14-4-3-5-15(22-2)16(12)14/h3-5,10,13,19H,6-9,11H2,1-2H3,(H,18,21).
What are the key properties of 3-[2-(4-methoxy-1H-indol-3-yl)ethyl]-1-methyl-1-(thiolan-3-yl)urea?
3-[2-(4-methoxy-1H-indol-3-yl)ethyl]-1-methyl-1-(thiolan-3-yl)urea has a molecular weight of 333.46 g/mol, XLogP of 2.87, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methoxy-1H-indol-3-yl)ethyl]-1-methyl-1-(thiolan-3-yl)urea is sourced from PubChem (CID 84597587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).