1-[2-[1-[(3,5-difluorophenyl)methyl]-6-methoxyindol-3-yl]sulfanylphenyl]propan-1-one

C25H21F2NO2S — CID 58192962

IUPAC1-[2-[1-[(3,5-difluorophenyl)methyl]-6-methoxyindol-3-yl]sulfanylphenyl]propan-1-one
SMILESCCC(=O)c1ccccc1Sc1cn(Cc2cc(F)cc(F)c2)c2cc(OC)ccc12
InChIInChI=1S/C25H21F2NO2S/c1-3-23(29)21-6-4-5-7-24(21)31-25-15-28(14-16-10-17(26)12-18(27)11-16)22-13-19(30-2)8-9-20(22)25/h4-13,15H,3,14H2,1-2H3
InChIKeyXQUAPZSUPLMWIQ-UHFFFAOYSA-N
MW437.51 g/mol
LogP6.72
Rot. Bonds7

About 1-[2-[1-[(3,5-difluorophenyl)methyl]-6-methoxyindol-3-yl]sulfanylphenyl]propan-1-one

1-[2-[1-[(3,5-difluorophenyl)methyl]-6-methoxyindol-3-yl]sulfanylphenyl]propan-1-one (PubChem CID 58192962) has the molecular formula C25H21F2NO2S and a molecular weight of 437.51 g/mol. Its IUPAC name is 1-[2-[1-[(3,5-difluorophenyl)methyl]-6-methoxyindol-3-yl]sulfanylphenyl]propan-1-one.

Molecular Properties

Compound Name1-[2-[1-[(3,5-difluorophenyl)methyl]-6-methoxyindol-3-yl]sulfanylphenyl]propan-1-one
PubChem CID58192962
Molecular FormulaC25H21F2NO2S
Molecular Weight437.51 g/mol
Exact Mass437.13
IUPAC Name1-[2-[1-[(3,5-difluorophenyl)methyl]-6-methoxyindol-3-yl]sulfanylphenyl]propan-1-one
SMILESCCC(=O)c1ccccc1Sc1cn(Cc2cc(F)cc(F)c2)c2cc(OC)ccc12
InChIInChI=1S/C25H21F2NO2S/c1-3-23(29)21-6-4-5-7-24(21)31-25-15-28(14-16-10-17(26)12-18(27)11-16)22-13-19(30-2)8-9-20(22)25/h4-13,15H,3,14H2,1-2H3
InChIKeyXQUAPZSUPLMWIQ-UHFFFAOYSA-N
XLogP6.72
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.51
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[2-[1-[(3,5-difluorophenyl)methyl]-6-methoxyindol-3-yl]sulfanylphenyl]propan-1-one with MolForge

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Related Compounds

N-[3-(2-aminophenyl)sulfanyl-1-[(3,5-difluorophenyl)methyl]indol-6-yl]propanamide
CID 89066687
2-[6-methoxy-1-(pyrimidin-5-ylmethyl)indol-3-yl]sulfanylaniline
CID 89066880
tert-butyl N-[3-(2-cyanophenyl)sulfanyl-1-[(3,5-difluorophenyl)methyl]indol-6-yl]-N-methylcarbamate
CID 66842172
1-[2-(2,4-difluorophenyl)sulfanylphenyl]propan-1-one
CID 112677665
[1-[(3,5-difluorophenyl)methyl]-3-(2-nitrophenyl)sulfanylindol-6-yl]carbamic acid
CID 154195424
N-[3-(2-cyanophenyl)sulfanyl-1-[(3,5-difluorophenyl)methyl]indol-6-yl]methanesulfonamide
CID 69464227
2-[1-[(3,5-difluorophenyl)methyl]-6-(2-methoxyethylamino)indol-3-yl]sulfanylbenzonitrile
CID 66842122
1-[(3,5-difluorophenyl)methyl]-N,N-dimethyl-3-(2-nitrophenyl)sulfanylindol-6-amine;hydrochloride
CID 172755973
ethyl 2-[1-[(4-fluorophenyl)methyl]-6-methoxyindol-3-yl]acetate
CID 10831090
1-[1-[(4-fluorophenyl)methyl]-5-methoxyindol-3-yl]ethanone
CID 11580237
1-[1-[(4-fluorophenyl)methyl]indol-3-yl]propan-1-one
CID 955251
1-(2-fluoro-5-methoxyphenyl)propan-1-one
CID 71322080

Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-[(3,5-difluorophenyl)methyl]-6-methoxyindol-3-yl]sulfanylphenyl]propan-1-one?
The IUPAC name of 1-[2-[1-[(3,5-difluorophenyl)methyl]-6-methoxyindol-3-yl]sulfanylphenyl]propan-1-one (CID 58192962) is 1-[2-[1-[(3,5-difluorophenyl)methyl]-6-methoxyindol-3-yl]sulfanylphenyl]propan-1-one.
What is the SMILES notation for 1-[2-[1-[(3,5-difluorophenyl)methyl]-6-methoxyindol-3-yl]sulfanylphenyl]propan-1-one?
The canonical SMILES for 1-[2-[1-[(3,5-difluorophenyl)methyl]-6-methoxyindol-3-yl]sulfanylphenyl]propan-1-one is CCC(=O)c1ccccc1Sc1cn(Cc2cc(F)cc(F)c2)c2cc(OC)ccc12.
What is the InChIKey of 1-[2-[1-[(3,5-difluorophenyl)methyl]-6-methoxyindol-3-yl]sulfanylphenyl]propan-1-one?
The InChIKey is XQUAPZSUPLMWIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F2NO2S/c1-3-23(29)21-6-4-5-7-24(21)31-25-15-28(14-16-10-17(26)12-18(27)11-16)22-13-19(30-2)8-9-20(22)25/h4-13,15H,3,14H2,1-2H3.
What are the key properties of 1-[2-[1-[(3,5-difluorophenyl)methyl]-6-methoxyindol-3-yl]sulfanylphenyl]propan-1-one?
1-[2-[1-[(3,5-difluorophenyl)methyl]-6-methoxyindol-3-yl]sulfanylphenyl]propan-1-one has a molecular weight of 437.51 g/mol, XLogP of 6.72, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-[(3,5-difluorophenyl)methyl]-6-methoxyindol-3-yl]sulfanylphenyl]propan-1-one is sourced from PubChem (CID 58192962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).