2-fluoro-N,3-dimethyl-N-[(1-pyridin-3-ylsulfonylindol-3-yl)methyl]aniline

C22H20FN3O2S — CID 141441903

IUPAC2-fluoro-N,3-dimethyl-N-[(1-pyridin-3-ylsulfonylindol-3-yl)methyl]aniline
SMILESCc1cccc(N(C)Cc2cn(S(=O)(=O)c3cccnc3)c3ccccc23)c1F
InChIInChI=1S/C22H20FN3O2S/c1-16-7-5-11-21(22(16)23)25(2)14-17-15-26(20-10-4-3-9-19(17)20)29(27,28)18-8-6-12-24-13-18/h3-13,15H,14H2,1-2H3
InChIKeyJYLKMKXTIQALGK-UHFFFAOYSA-N
MW409.49 g/mol
LogP4.36
Rot. Bonds5

About 2-fluoro-N,3-dimethyl-N-[(1-pyridin-3-ylsulfonylindol-3-yl)methyl]aniline

2-fluoro-N,3-dimethyl-N-[(1-pyridin-3-ylsulfonylindol-3-yl)methyl]aniline (PubChem CID 141441903) has the molecular formula C22H20FN3O2S and a molecular weight of 409.49 g/mol. Its IUPAC name is 2-fluoro-N,3-dimethyl-N-[(1-pyridin-3-ylsulfonylindol-3-yl)methyl]aniline.

Molecular Properties

Compound Name2-fluoro-N,3-dimethyl-N-[(1-pyridin-3-ylsulfonylindol-3-yl)methyl]aniline
PubChem CID141441903
Molecular FormulaC22H20FN3O2S
Molecular Weight409.49 g/mol
Exact Mass409.13
IUPAC Name2-fluoro-N,3-dimethyl-N-[(1-pyridin-3-ylsulfonylindol-3-yl)methyl]aniline
SMILESCc1cccc(N(C)Cc2cn(S(=O)(=O)c3cccnc3)c3ccccc23)c1F
InChIInChI=1S/C22H20FN3O2S/c1-16-7-5-11-21(22(16)23)25(2)14-17-15-26(20-10-4-3-9-19(17)20)29(27,28)18-8-6-12-24-13-18/h3-13,15H,14H2,1-2H3
InChIKeyJYLKMKXTIQALGK-UHFFFAOYSA-N
XLogP4.36
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[1-(benzenesulfonyl)indol-3-yl]methyl]-N-methyl-1-phenylmethanamine
CID 71694981
6-(bromomethyl)-3-methyl-1-pyridin-3-ylsulfonylindole
CID 174792264
6-[(2,3-difluoro-4-methylphenyl)methyl]-1-pyridin-3-ylsulfonylindole
CID 141441934
1-(benzenesulfonyl)-3-benzylindole
CID 86142945
N'-[[1-(benzenesulfonyl)indol-3-yl]methyl]-N-cyclohexyl-N-ethyl-N'-[(2-fluoro-3-pyridinyl)methyl]butane-1,4-diamine
CID 163299264
3-(methylaminomethyl)-1-pyridin-3-ylsulfonylindol-6-amine;hydrochloride
CID 142724812
1-[5-(2-fluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N,N-dimethylmethanamine;hydrochloride
CID 175666290
2-N-methyl-2-N-[(1-methylindol-3-yl)methyl]benzene-1,2-diamine
CID 115124520
4-(3-propyl-1-pyridin-3-ylsulfonylindol-6-yl)aniline
CID 161364995
1-pyridin-3-ylsulfonyl-4-(pyrrolidin-1-ylmethyl)indole;bis(2,2,2-trifluoroacetic acid)
CID 87547031
[4-fluoro-5-(2-fluoro-3-pyridinyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl N-tert-butyl-N-methylcarbamate
CID 69096453
3-(benzenesulfinylmethyl)-1-(benzenesulfonyl)indole
CID 86057448

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N,3-dimethyl-N-[(1-pyridin-3-ylsulfonylindol-3-yl)methyl]aniline?
The IUPAC name of 2-fluoro-N,3-dimethyl-N-[(1-pyridin-3-ylsulfonylindol-3-yl)methyl]aniline (CID 141441903) is 2-fluoro-N,3-dimethyl-N-[(1-pyridin-3-ylsulfonylindol-3-yl)methyl]aniline.
What is the SMILES notation for 2-fluoro-N,3-dimethyl-N-[(1-pyridin-3-ylsulfonylindol-3-yl)methyl]aniline?
The canonical SMILES for 2-fluoro-N,3-dimethyl-N-[(1-pyridin-3-ylsulfonylindol-3-yl)methyl]aniline is Cc1cccc(N(C)Cc2cn(S(=O)(=O)c3cccnc3)c3ccccc23)c1F.
What is the InChIKey of 2-fluoro-N,3-dimethyl-N-[(1-pyridin-3-ylsulfonylindol-3-yl)methyl]aniline?
The InChIKey is JYLKMKXTIQALGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O2S/c1-16-7-5-11-21(22(16)23)25(2)14-17-15-26(20-10-4-3-9-19(17)20)29(27,28)18-8-6-12-24-13-18/h3-13,15H,14H2,1-2H3.
What are the key properties of 2-fluoro-N,3-dimethyl-N-[(1-pyridin-3-ylsulfonylindol-3-yl)methyl]aniline?
2-fluoro-N,3-dimethyl-N-[(1-pyridin-3-ylsulfonylindol-3-yl)methyl]aniline has a molecular weight of 409.49 g/mol, XLogP of 4.36, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N,3-dimethyl-N-[(1-pyridin-3-ylsulfonylindol-3-yl)methyl]aniline is sourced from PubChem (CID 141441903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).