1-[(3,5-difluorophenyl)methyl]-N-methyl-3-phenylsulfanylindol-6-amine

C22H18F2N2S — CID 141126620

IUPAC1-[(3,5-difluorophenyl)methyl]-N-methyl-3-phenylsulfanylindol-6-amine
SMILESCNc1ccc2c(Sc3ccccc3)cn(Cc3cc(F)cc(F)c3)c2c1
InChIInChI=1S/C22H18F2N2S/c1-25-18-7-8-20-21(12-18)26(13-15-9-16(23)11-17(24)10-15)14-22(20)27-19-5-3-2-4-6-19/h2-12,14,25H,13H2,1H3
InChIKeyAMGBNJWCJOQMLA-UHFFFAOYSA-N
MW380.46 g/mol
LogP6.16
Rot. Bonds5

About 1-[(3,5-difluorophenyl)methyl]-N-methyl-3-phenylsulfanylindol-6-amine

1-[(3,5-difluorophenyl)methyl]-N-methyl-3-phenylsulfanylindol-6-amine (PubChem CID 141126620) has the molecular formula C22H18F2N2S and a molecular weight of 380.46 g/mol. Its IUPAC name is 1-[(3,5-difluorophenyl)methyl]-N-methyl-3-phenylsulfanylindol-6-amine.

Molecular Properties

Compound Name1-[(3,5-difluorophenyl)methyl]-N-methyl-3-phenylsulfanylindol-6-amine
PubChem CID141126620
Molecular FormulaC22H18F2N2S
Molecular Weight380.46 g/mol
Exact Mass380.12
IUPAC Name1-[(3,5-difluorophenyl)methyl]-N-methyl-3-phenylsulfanylindol-6-amine
SMILESCNc1ccc2c(Sc3ccccc3)cn(Cc3cc(F)cc(F)c3)c2c1
InChIInChI=1S/C22H18F2N2S/c1-25-18-7-8-20-21(12-18)26(13-15-9-16(23)11-17(24)10-15)14-22(20)27-19-5-3-2-4-6-19/h2-12,14,25H,13H2,1H3
InChIKeyAMGBNJWCJOQMLA-UHFFFAOYSA-N
XLogP6.16
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.46
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-difluorophenyl)methyl]-N-methyl-3-phenylsulfanylindol-6-amine?
The IUPAC name of 1-[(3,5-difluorophenyl)methyl]-N-methyl-3-phenylsulfanylindol-6-amine (CID 141126620) is 1-[(3,5-difluorophenyl)methyl]-N-methyl-3-phenylsulfanylindol-6-amine.
What is the SMILES notation for 1-[(3,5-difluorophenyl)methyl]-N-methyl-3-phenylsulfanylindol-6-amine?
The canonical SMILES for 1-[(3,5-difluorophenyl)methyl]-N-methyl-3-phenylsulfanylindol-6-amine is CNc1ccc2c(Sc3ccccc3)cn(Cc3cc(F)cc(F)c3)c2c1.
What is the InChIKey of 1-[(3,5-difluorophenyl)methyl]-N-methyl-3-phenylsulfanylindol-6-amine?
The InChIKey is AMGBNJWCJOQMLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N2S/c1-25-18-7-8-20-21(12-18)26(13-15-9-16(23)11-17(24)10-15)14-22(20)27-19-5-3-2-4-6-19/h2-12,14,25H,13H2,1H3.
What are the key properties of 1-[(3,5-difluorophenyl)methyl]-N-methyl-3-phenylsulfanylindol-6-amine?
1-[(3,5-difluorophenyl)methyl]-N-methyl-3-phenylsulfanylindol-6-amine has a molecular weight of 380.46 g/mol, XLogP of 6.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-difluorophenyl)methyl]-N-methyl-3-phenylsulfanylindol-6-amine is sourced from PubChem (CID 141126620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).