2-[1-[(2,4-difluorophenyl)methyl]-6-pyridin-4-ylindol-3-yl]-N-(dimethylaminosulfanyl)ethanamine

C24H24F2N4S — CID 166911390

IUPAC2-[1-[(2,4-difluorophenyl)methyl]-6-pyridin-4-ylindol-3-yl]-N-(dimethylaminosulfanyl)ethanamine
SMILESCN(C)SNCCc1cn(Cc2ccc(F)cc2F)c2cc(-c3ccncc3)ccc12
InChIInChI=1S/C24H24F2N4S/c1-29(2)31-28-12-9-19-15-30(16-20-3-5-21(25)14-23(20)26)24-13-18(4-6-22(19)24)17-7-10-27-11-8-17/h3-8,10-11,13-15,28H,9,12,16H2,1-2H3
InChIKeyYHPOECNHZWPXPH-UHFFFAOYSA-N
MW438.55 g/mol
LogP5.29
Rot. Bonds8

About 2-[1-[(2,4-difluorophenyl)methyl]-6-pyridin-4-ylindol-3-yl]-N-(dimethylaminosulfanyl)ethanamine

2-[1-[(2,4-difluorophenyl)methyl]-6-pyridin-4-ylindol-3-yl]-N-(dimethylaminosulfanyl)ethanamine (PubChem CID 166911390) has the molecular formula C24H24F2N4S and a molecular weight of 438.55 g/mol. Its IUPAC name is 2-[1-[(2,4-difluorophenyl)methyl]-6-pyridin-4-ylindol-3-yl]-N-(dimethylaminosulfanyl)ethanamine.

Molecular Properties

Compound Name2-[1-[(2,4-difluorophenyl)methyl]-6-pyridin-4-ylindol-3-yl]-N-(dimethylaminosulfanyl)ethanamine
PubChem CID166911390
Molecular FormulaC24H24F2N4S
Molecular Weight438.55 g/mol
Exact Mass438.17
IUPAC Name2-[1-[(2,4-difluorophenyl)methyl]-6-pyridin-4-ylindol-3-yl]-N-(dimethylaminosulfanyl)ethanamine
SMILESCN(C)SNCCc1cn(Cc2ccc(F)cc2F)c2cc(-c3ccncc3)ccc12
InChIInChI=1S/C24H24F2N4S/c1-29(2)31-28-12-9-19-15-30(16-20-3-5-21(25)14-23(20)26)24-13-18(4-6-22(19)24)17-7-10-27-11-8-17/h3-8,10-11,13-15,28H,9,12,16H2,1-2H3
InChIKeyYHPOECNHZWPXPH-UHFFFAOYSA-N
XLogP5.29
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.55
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(1-cyclopropyl-6-pyridin-4-ylindol-3-yl)-N-(dimethylaminosulfanyl)ethanamine
CID 166910876
N-(dimethylaminosulfanyl)-2-[6-(4-methylphenyl)-1-(2-methylpropyl)indol-3-yl]ethanamine
CID 166910851
1-benzyl-3-[2-(dimethylsulfinamoylamino)ethyl]-6-pyridin-4-ylindole
CID 166911686
N-(dimethylaminosulfanyl)-2-[1-(2-methylpropyl)-6-[4-(trifluoromethoxy)phenyl]indol-3-yl]ethanamine
CID 166911999
2-[3-[2-(dimethylaminosulfanylamino)ethyl]-1-(2-methylpropyl)indol-6-yl]phenol
CID 166912187
N-(dimethylaminosulfanyl)-2-[6-(3-methoxyphenyl)-1-(2-methylpropyl)indol-3-yl]ethanamine
CID 166912168
2-(1-butan-2-yl-2-methyl-6-pyridin-4-ylindol-3-yl)-N-(dimethylaminosulfanyl)ethanamine
CID 166910908
2-(1-propyl-6-pyridin-4-ylindol-3-yl)ethanamine
CID 166911834
2-[6-(benzhydrylideneamino)-1-(2-methylpropyl)indol-3-yl]-N-(dimethylaminosulfanyl)ethanamine
CID 166910660
3-[2-(dimethylsulfamoylamino)ethyl]-1-(2-iodophenyl)-6-pyridin-4-ylindole
CID 169304810
N-[(2-fluoro-4-pyridin-4-ylphenyl)methyl]propan-2-amine
CID 61077044
N-dimethylsulfinamoyl-N-methyl-2-(1-methyl-6-pyridin-4-ylindol-3-yl)ethanamine
CID 166910855

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2,4-difluorophenyl)methyl]-6-pyridin-4-ylindol-3-yl]-N-(dimethylaminosulfanyl)ethanamine?
The IUPAC name of 2-[1-[(2,4-difluorophenyl)methyl]-6-pyridin-4-ylindol-3-yl]-N-(dimethylaminosulfanyl)ethanamine (CID 166911390) is 2-[1-[(2,4-difluorophenyl)methyl]-6-pyridin-4-ylindol-3-yl]-N-(dimethylaminosulfanyl)ethanamine.
What is the SMILES notation for 2-[1-[(2,4-difluorophenyl)methyl]-6-pyridin-4-ylindol-3-yl]-N-(dimethylaminosulfanyl)ethanamine?
The canonical SMILES for 2-[1-[(2,4-difluorophenyl)methyl]-6-pyridin-4-ylindol-3-yl]-N-(dimethylaminosulfanyl)ethanamine is CN(C)SNCCc1cn(Cc2ccc(F)cc2F)c2cc(-c3ccncc3)ccc12.
What is the InChIKey of 2-[1-[(2,4-difluorophenyl)methyl]-6-pyridin-4-ylindol-3-yl]-N-(dimethylaminosulfanyl)ethanamine?
The InChIKey is YHPOECNHZWPXPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F2N4S/c1-29(2)31-28-12-9-19-15-30(16-20-3-5-21(25)14-23(20)26)24-13-18(4-6-22(19)24)17-7-10-27-11-8-17/h3-8,10-11,13-15,28H,9,12,16H2,1-2H3.
What are the key properties of 2-[1-[(2,4-difluorophenyl)methyl]-6-pyridin-4-ylindol-3-yl]-N-(dimethylaminosulfanyl)ethanamine?
2-[1-[(2,4-difluorophenyl)methyl]-6-pyridin-4-ylindol-3-yl]-N-(dimethylaminosulfanyl)ethanamine has a molecular weight of 438.55 g/mol, XLogP of 5.29, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2,4-difluorophenyl)methyl]-6-pyridin-4-ylindol-3-yl]-N-(dimethylaminosulfanyl)ethanamine is sourced from PubChem (CID 166911390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).