8-[2-(1H-indol-4-yl)ethylsulfonyl]-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

C24H23F3N4O4S — CID 66815849

IUPAC8-[2-(1H-indol-4-yl)ethylsulfonyl]-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESO=C1NC(c2cccc(OC(F)(F)F)c2)=NC12CCN(S(=O)(=O)CCc1cccc3[nH]ccc13)CC2
InChIInChI=1S/C24H23F3N4O4S/c25-24(26,27)35-18-5-1-4-17(15-18)21-29-22(32)23(30-21)9-12-31(13-10-23)36(33,34)14-8-16-3-2-6-20-19(16)7-11-28-20/h1-7,11,15,28H,8-10,12-14H2,(H,29,30,32)
InChIKeyPRTOBYBMJRRPRV-UHFFFAOYSA-N
MW520.53 g/mol
LogP3.35
Rot. Bonds6

About 8-[2-(1H-indol-4-yl)ethylsulfonyl]-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

8-[2-(1H-indol-4-yl)ethylsulfonyl]-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one (PubChem CID 66815849) has the molecular formula C24H23F3N4O4S and a molecular weight of 520.53 g/mol. Its IUPAC name is 8-[2-(1H-indol-4-yl)ethylsulfonyl]-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one.

Molecular Properties

Compound Name8-[2-(1H-indol-4-yl)ethylsulfonyl]-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
PubChem CID66815849
Molecular FormulaC24H23F3N4O4S
Molecular Weight520.53 g/mol
Exact Mass520.14
IUPAC Name8-[2-(1H-indol-4-yl)ethylsulfonyl]-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESO=C1NC(c2cccc(OC(F)(F)F)c2)=NC12CCN(S(=O)(=O)CCc1cccc3[nH]ccc13)CC2
InChIInChI=1S/C24H23F3N4O4S/c25-24(26,27)35-18-5-1-4-17(15-18)21-29-22(32)23(30-21)9-12-31(13-10-23)36(33,34)14-8-16-3-2-6-20-19(16)7-11-28-20/h1-7,11,15,28H,8-10,12-14H2,(H,29,30,32)
InChIKeyPRTOBYBMJRRPRV-UHFFFAOYSA-N
XLogP3.35
TPSA103.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.53
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-methyl-N-[2-methyl-3-[2-[[4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]acetamide
CID 66817923
8-[2-[4-[(2R)-2,3-dihydroxypropoxy]-2-methylphenyl]ethylsulfonyl]-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 66815967
N-(2-hydroxyethyl)-N-[2-methyl-3-[2-[[4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]acetamide
CID 66816117
8-[2-[5-(3,4-dihydroxybutoxy)-2-methylphenyl]ethylsulfonyl]-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 66815924
8-[2-[2-methyl-5-(4-methylpiperazine-1-carbonyl)phenyl]ethylsulfonyl]-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 66817354
8-[2-[2-methyl-4-(pyridin-4-ylmethylsulfonyl)phenyl]ethylsulfonyl]-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 159170183
8-[2-[2-methyl-4-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]phenyl]ethylsulfonyl]-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 149339522
N-(2-hydroxyethyl)-N-[3-methyl-4-[2-[[4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]acetamide
CID 66816082
1-(cyanomethyl)-1-[3-methyl-4-[2-[[4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]urea
CID 87166397
8-[(6-bromo-2-pyridinyl)sulfonyl]-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 89113332
8-[(E)-2-(5-hydroxy-2-methylphenyl)ethenyl]sulfonyl-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 66816867
N,N,3,5-tetramethyl-4-[(E)-2-[[4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]benzamide
CID 66816446

Frequently Asked Questions

What is the IUPAC name of 8-[2-(1H-indol-4-yl)ethylsulfonyl]-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The IUPAC name of 8-[2-(1H-indol-4-yl)ethylsulfonyl]-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one (CID 66815849) is 8-[2-(1H-indol-4-yl)ethylsulfonyl]-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one.
What is the SMILES notation for 8-[2-(1H-indol-4-yl)ethylsulfonyl]-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The canonical SMILES for 8-[2-(1H-indol-4-yl)ethylsulfonyl]-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one is O=C1NC(c2cccc(OC(F)(F)F)c2)=NC12CCN(S(=O)(=O)CCc1cccc3[nH]ccc13)CC2.
What is the InChIKey of 8-[2-(1H-indol-4-yl)ethylsulfonyl]-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The InChIKey is PRTOBYBMJRRPRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N4O4S/c25-24(26,27)35-18-5-1-4-17(15-18)21-29-22(32)23(30-21)9-12-31(13-10-23)36(33,34)14-8-16-3-2-6-20-19(16)7-11-28-20/h1-7,11,15,28H,8-10,12-14H2,(H,29,30,32).
What are the key properties of 8-[2-(1H-indol-4-yl)ethylsulfonyl]-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
8-[2-(1H-indol-4-yl)ethylsulfonyl]-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one has a molecular weight of 520.53 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(1H-indol-4-yl)ethylsulfonyl]-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one is sourced from PubChem (CID 66815849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).