1'-[[3-(trifluoromethyl)phenyl]methyl]spiro[1,3-dioxepane-2,3'-indole]-2'-one

C20H18F3NO3 — CID 17138691

IUPAC1'-[[3-(trifluoromethyl)phenyl]methyl]spiro[1,3-dioxepane-2,3'-indole]-2'-one
SMILESO=C1N(Cc2cccc(C(F)(F)F)c2)c2ccccc2C12OCCCCO2
InChIInChI=1S/C20H18F3NO3/c21-20(22,23)15-7-5-6-14(12-15)13-24-17-9-2-1-8-16(17)19(18(24)25)26-10-3-4-11-27-19/h1-2,5-9,12H,3-4,10-11,13H2
InChIKeyAJUGOWIRGFBZDQ-UHFFFAOYSA-N
MW377.36 g/mol
LogP4.23
Rot. Bonds2

About 1'-[[3-(trifluoromethyl)phenyl]methyl]spiro[1,3-dioxepane-2,3'-indole]-2'-one

1'-[[3-(trifluoromethyl)phenyl]methyl]spiro[1,3-dioxepane-2,3'-indole]-2'-one (PubChem CID 17138691) has the molecular formula C20H18F3NO3 and a molecular weight of 377.36 g/mol. Its IUPAC name is 1'-[[3-(trifluoromethyl)phenyl]methyl]spiro[1,3-dioxepane-2,3'-indole]-2'-one.

Molecular Properties

Compound Name1'-[[3-(trifluoromethyl)phenyl]methyl]spiro[1,3-dioxepane-2,3'-indole]-2'-one
PubChem CID17138691
Molecular FormulaC20H18F3NO3
Molecular Weight377.36 g/mol
Exact Mass377.12
IUPAC Name1'-[[3-(trifluoromethyl)phenyl]methyl]spiro[1,3-dioxepane-2,3'-indole]-2'-one
SMILESO=C1N(Cc2cccc(C(F)(F)F)c2)c2ccccc2C12OCCCCO2
InChIInChI=1S/C20H18F3NO3/c21-20(22,23)15-7-5-6-14(12-15)13-24-17-9-2-1-8-16(17)19(18(24)25)26-10-3-4-11-27-19/h1-2,5-9,12H,3-4,10-11,13H2
InChIKeyAJUGOWIRGFBZDQ-UHFFFAOYSA-N
XLogP4.23
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.36
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1'-benzylspiro[1,3-dioxolane-2,3'-indole]-2'-one
CID 7036178
1,3-bis(4-methylphenyl)-1'-[[3-(trifluoromethyl)phenyl]methyl]spiro[imidazolidine-2,3'-indole]-2'-one
CID 5306160
1'-[(4-phenylmethoxyphenyl)methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one
CID 9191054
3-phenyl-1'-[[3-(trifluoromethyl)phenyl]methyl]spiro[1,3-thiazolidine-2,3'-indole]-2',4-dione
CID 3733061
(3R)-3-hydroxy-3-(2-naphthalen-2-yl-2-oxoethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]indol-2-one
CID 40823101
(3R)-3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-3-hydroxy-1-[[3-(trifluoromethyl)phenyl]methyl]indol-2-one
CID 42559576
3-(4-fluorophenyl)-1'-[[3-(trifluoromethyl)phenyl]methyl]spiro[1,3-thiazolidine-2,3'-indole]-2',4-dione
CID 20922317
(3S)-1-benzyl-3-benzylsulfanyl-3-[3-(trifluoromethyl)phenyl]indol-2-one
CID 66575500
1-[[3-(trifluoromethyl)phenyl]methyl]-3H-indol-2-one
CID 141283536
1'-[(3-chlorophenyl)methyl]-1,1-dioxo-3-[3-(trifluoromethyl)phenyl]spiro[1,3-thiazolidine-2,3'-indole]-2',4-dione
CID 22424744
1'-[[4-(3-methylbutoxy)phenyl]methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one
CID 18884260
2-[[3-(trifluoromethyl)phenyl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 176730709

Frequently Asked Questions

What is the IUPAC name of 1'-[[3-(trifluoromethyl)phenyl]methyl]spiro[1,3-dioxepane-2,3'-indole]-2'-one?
The IUPAC name of 1'-[[3-(trifluoromethyl)phenyl]methyl]spiro[1,3-dioxepane-2,3'-indole]-2'-one (CID 17138691) is 1'-[[3-(trifluoromethyl)phenyl]methyl]spiro[1,3-dioxepane-2,3'-indole]-2'-one.
What is the SMILES notation for 1'-[[3-(trifluoromethyl)phenyl]methyl]spiro[1,3-dioxepane-2,3'-indole]-2'-one?
The canonical SMILES for 1'-[[3-(trifluoromethyl)phenyl]methyl]spiro[1,3-dioxepane-2,3'-indole]-2'-one is O=C1N(Cc2cccc(C(F)(F)F)c2)c2ccccc2C12OCCCCO2.
What is the InChIKey of 1'-[[3-(trifluoromethyl)phenyl]methyl]spiro[1,3-dioxepane-2,3'-indole]-2'-one?
The InChIKey is AJUGOWIRGFBZDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3NO3/c21-20(22,23)15-7-5-6-14(12-15)13-24-17-9-2-1-8-16(17)19(18(24)25)26-10-3-4-11-27-19/h1-2,5-9,12H,3-4,10-11,13H2.
What are the key properties of 1'-[[3-(trifluoromethyl)phenyl]methyl]spiro[1,3-dioxepane-2,3'-indole]-2'-one?
1'-[[3-(trifluoromethyl)phenyl]methyl]spiro[1,3-dioxepane-2,3'-indole]-2'-one has a molecular weight of 377.36 g/mol, XLogP of 4.23, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[[3-(trifluoromethyl)phenyl]methyl]spiro[1,3-dioxepane-2,3'-indole]-2'-one is sourced from PubChem (CID 17138691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).