N-[2-methoxy-4-(trifluoromethoxy)phenyl]-3-(methylaminomethyl)-1-pyridin-3-ylsulfanylindol-6-amine

C23H21F3N4O2S — CID 134357581

IUPACN-[2-methoxy-4-(trifluoromethoxy)phenyl]-3-(methylaminomethyl)-1-pyridin-3-ylsulfanylindol-6-amine
SMILESCNCc1cn(Sc2cccnc2)c2cc(Nc3ccc(OC(F)(F)F)cc3OC)ccc12
InChIInChI=1S/C23H21F3N4O2S/c1-27-12-15-14-30(33-18-4-3-9-28-13-18)21-10-16(5-7-19(15)21)29-20-8-6-17(11-22(20)31-2)32-23(24,25)26/h3-11,13-14,27,29H,12H2,1-2H3
InChIKeyOMUNOOIFSINOTF-UHFFFAOYSA-N
MW474.51 g/mol
LogP5.96
Rot. Bonds8

About N-[2-methoxy-4-(trifluoromethoxy)phenyl]-3-(methylaminomethyl)-1-pyridin-3-ylsulfanylindol-6-amine

N-[2-methoxy-4-(trifluoromethoxy)phenyl]-3-(methylaminomethyl)-1-pyridin-3-ylsulfanylindol-6-amine (PubChem CID 134357581) has the molecular formula C23H21F3N4O2S and a molecular weight of 474.51 g/mol. Its IUPAC name is N-[2-methoxy-4-(trifluoromethoxy)phenyl]-3-(methylaminomethyl)-1-pyridin-3-ylsulfanylindol-6-amine.

Molecular Properties

Compound NameN-[2-methoxy-4-(trifluoromethoxy)phenyl]-3-(methylaminomethyl)-1-pyridin-3-ylsulfanylindol-6-amine
PubChem CID134357581
Molecular FormulaC23H21F3N4O2S
Molecular Weight474.51 g/mol
Exact Mass474.13
IUPAC NameN-[2-methoxy-4-(trifluoromethoxy)phenyl]-3-(methylaminomethyl)-1-pyridin-3-ylsulfanylindol-6-amine
SMILESCNCc1cn(Sc2cccnc2)c2cc(Nc3ccc(OC(F)(F)F)cc3OC)ccc12
InChIInChI=1S/C23H21F3N4O2S/c1-27-12-15-14-30(33-18-4-3-9-28-13-18)21-10-16(5-7-19(15)21)29-20-8-6-17(11-22(20)31-2)32-23(24,25)26/h3-11,13-14,27,29H,12H2,1-2H3
InChIKeyOMUNOOIFSINOTF-UHFFFAOYSA-N
XLogP5.96
TPSA60.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.51
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-methoxy-4-(trifluoromethoxy)phenyl]-3-(methylaminomethyl)-1-pyridin-3-ylsulfanylindol-6-amine?
The IUPAC name of N-[2-methoxy-4-(trifluoromethoxy)phenyl]-3-(methylaminomethyl)-1-pyridin-3-ylsulfanylindol-6-amine (CID 134357581) is N-[2-methoxy-4-(trifluoromethoxy)phenyl]-3-(methylaminomethyl)-1-pyridin-3-ylsulfanylindol-6-amine.
What is the SMILES notation for N-[2-methoxy-4-(trifluoromethoxy)phenyl]-3-(methylaminomethyl)-1-pyridin-3-ylsulfanylindol-6-amine?
The canonical SMILES for N-[2-methoxy-4-(trifluoromethoxy)phenyl]-3-(methylaminomethyl)-1-pyridin-3-ylsulfanylindol-6-amine is CNCc1cn(Sc2cccnc2)c2cc(Nc3ccc(OC(F)(F)F)cc3OC)ccc12.
What is the InChIKey of N-[2-methoxy-4-(trifluoromethoxy)phenyl]-3-(methylaminomethyl)-1-pyridin-3-ylsulfanylindol-6-amine?
The InChIKey is OMUNOOIFSINOTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N4O2S/c1-27-12-15-14-30(33-18-4-3-9-28-13-18)21-10-16(5-7-19(15)21)29-20-8-6-17(11-22(20)31-2)32-23(24,25)26/h3-11,13-14,27,29H,12H2,1-2H3.
What are the key properties of N-[2-methoxy-4-(trifluoromethoxy)phenyl]-3-(methylaminomethyl)-1-pyridin-3-ylsulfanylindol-6-amine?
N-[2-methoxy-4-(trifluoromethoxy)phenyl]-3-(methylaminomethyl)-1-pyridin-3-ylsulfanylindol-6-amine has a molecular weight of 474.51 g/mol, XLogP of 5.96, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methoxy-4-(trifluoromethoxy)phenyl]-3-(methylaminomethyl)-1-pyridin-3-ylsulfanylindol-6-amine is sourced from PubChem (CID 134357581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).