1-[2-(5-chloro-6-fluoro-1H-indol-3-yl)ethyl]-3-[2-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]ethyl]urea

C17H20ClFN6O2 — CID 166313570

IUPAC1-[2-(5-chloro-6-fluoro-1H-indol-3-yl)ethyl]-3-[2-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]ethyl]urea
SMILESCN(C)c1noc(CCNC(=O)NCCc2c[nH]c3cc(F)c(Cl)cc23)n1
InChIInChI=1S/C17H20ClFN6O2/c1-25(2)16-23-15(27-24-16)4-6-21-17(26)20-5-3-10-9-22-14-8-13(19)12(18)7-11(10)14/h7-9,22H,3-6H2,1-2H3,(H2,20,21,26)
InChIKeyXQRDUAODWACMJL-UHFFFAOYSA-N
MW394.84 g/mol
LogP2.49
Rot. Bonds7

About 1-[2-(5-chloro-6-fluoro-1H-indol-3-yl)ethyl]-3-[2-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]ethyl]urea

1-[2-(5-chloro-6-fluoro-1H-indol-3-yl)ethyl]-3-[2-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]ethyl]urea (PubChem CID 166313570) has the molecular formula C17H20ClFN6O2 and a molecular weight of 394.84 g/mol. Its IUPAC name is 1-[2-(5-chloro-6-fluoro-1H-indol-3-yl)ethyl]-3-[2-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]ethyl]urea.

Molecular Properties

Compound Name1-[2-(5-chloro-6-fluoro-1H-indol-3-yl)ethyl]-3-[2-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]ethyl]urea
PubChem CID166313570
Molecular FormulaC17H20ClFN6O2
Molecular Weight394.84 g/mol
Exact Mass394.13
IUPAC Name1-[2-(5-chloro-6-fluoro-1H-indol-3-yl)ethyl]-3-[2-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]ethyl]urea
SMILESCN(C)c1noc(CCNC(=O)NCCc2c[nH]c3cc(F)c(Cl)cc23)n1
InChIInChI=1S/C17H20ClFN6O2/c1-25(2)16-23-15(27-24-16)4-6-21-17(26)20-5-3-10-9-22-14-8-13(19)12(18)7-11(10)14/h7-9,22H,3-6H2,1-2H3,(H2,20,21,26)
InChIKeyXQRDUAODWACMJL-UHFFFAOYSA-N
XLogP2.49
TPSA99.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.84
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(5-chloro-6-fluoro-1H-indol-3-yl)ethyl]-2-(5-ethyl-2-pyridinyl)acetamide
CID 126825136
N-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-methyl-1,2,4-oxadiazole-5-carboxamide
CID 39309401
N-[2-(5-chloro-1H-indol-3-yl)ethyl]-5-[(2,5-difluorophenyl)methyl]-1,2,4-oxadiazole-3-carboxamide
CID 66832117
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
CID 111973536
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 111973535
1-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-(3-hydroxypropyl)urea
CID 111508552
1-[2-(2,4-dichlorophenyl)ethyl]-3-[2-(1H-indol-3-yl)ethyl]urea
CID 108989626
1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-[2-(6-methyl-1H-indol-3-yl)ethyl]urea
CID 86880994
1-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-propan-2-ylurea
CID 113083690
4-chloro-N-[2-(5-chloro-1H-indol-3-yl)ethyl]-1,2-oxazole-3-carboxamide
CID 141441300
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-(3-hydroxypropyl)urea
CID 111424366
1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]urea
CID 86970051

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-chloro-6-fluoro-1H-indol-3-yl)ethyl]-3-[2-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]ethyl]urea?
The IUPAC name of 1-[2-(5-chloro-6-fluoro-1H-indol-3-yl)ethyl]-3-[2-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]ethyl]urea (CID 166313570) is 1-[2-(5-chloro-6-fluoro-1H-indol-3-yl)ethyl]-3-[2-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]ethyl]urea.
What is the SMILES notation for 1-[2-(5-chloro-6-fluoro-1H-indol-3-yl)ethyl]-3-[2-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]ethyl]urea?
The canonical SMILES for 1-[2-(5-chloro-6-fluoro-1H-indol-3-yl)ethyl]-3-[2-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]ethyl]urea is CN(C)c1noc(CCNC(=O)NCCc2c[nH]c3cc(F)c(Cl)cc23)n1.
What is the InChIKey of 1-[2-(5-chloro-6-fluoro-1H-indol-3-yl)ethyl]-3-[2-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]ethyl]urea?
The InChIKey is XQRDUAODWACMJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClFN6O2/c1-25(2)16-23-15(27-24-16)4-6-21-17(26)20-5-3-10-9-22-14-8-13(19)12(18)7-11(10)14/h7-9,22H,3-6H2,1-2H3,(H2,20,21,26).
What are the key properties of 1-[2-(5-chloro-6-fluoro-1H-indol-3-yl)ethyl]-3-[2-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]ethyl]urea?
1-[2-(5-chloro-6-fluoro-1H-indol-3-yl)ethyl]-3-[2-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]ethyl]urea has a molecular weight of 394.84 g/mol, XLogP of 2.49, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-chloro-6-fluoro-1H-indol-3-yl)ethyl]-3-[2-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]ethyl]urea is sourced from PubChem (CID 166313570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).