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

C22H18BrF3N4OS — CID 134357455

IUPACN-[4-bromo-2-(trifluoromethoxy)phenyl]-3-(methylaminomethyl)-1-pyridin-3-ylsulfanylindol-6-amine
SMILESCNCc1cn(Sc2cccnc2)c2cc(Nc3ccc(Br)cc3OC(F)(F)F)ccc12
InChIInChI=1S/C22H18BrF3N4OS/c1-27-11-14-13-30(32-17-3-2-8-28-12-17)20-10-16(5-6-18(14)20)29-19-7-4-15(23)9-21(19)31-22(24,25)26/h2-10,12-13,27,29H,11H2,1H3
InChIKeyWCIJZAUTZSOCPC-UHFFFAOYSA-N
MW523.38 g/mol
LogP6.72
Rot. Bonds7

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

N-[4-bromo-2-(trifluoromethoxy)phenyl]-3-(methylaminomethyl)-1-pyridin-3-ylsulfanylindol-6-amine (PubChem CID 134357455) has the molecular formula C22H18BrF3N4OS and a molecular weight of 523.38 g/mol. Its IUPAC name is N-[4-bromo-2-(trifluoromethoxy)phenyl]-3-(methylaminomethyl)-1-pyridin-3-ylsulfanylindol-6-amine.

Molecular Properties

Compound NameN-[4-bromo-2-(trifluoromethoxy)phenyl]-3-(methylaminomethyl)-1-pyridin-3-ylsulfanylindol-6-amine
PubChem CID134357455
Molecular FormulaC22H18BrF3N4OS
Molecular Weight523.38 g/mol
Exact Mass522.03
IUPAC NameN-[4-bromo-2-(trifluoromethoxy)phenyl]-3-(methylaminomethyl)-1-pyridin-3-ylsulfanylindol-6-amine
SMILESCNCc1cn(Sc2cccnc2)c2cc(Nc3ccc(Br)cc3OC(F)(F)F)ccc12
InChIInChI=1S/C22H18BrF3N4OS/c1-27-11-14-13-30(32-17-3-2-8-28-12-17)20-10-16(5-6-18(14)20)29-19-7-4-15(23)9-21(19)31-22(24,25)26/h2-10,12-13,27,29H,11H2,1H3
InChIKeyWCIJZAUTZSOCPC-UHFFFAOYSA-N
XLogP6.72
TPSA51.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.38
LogP ≤ 56.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-2-(trifluoromethoxy)phenyl]-3-(methylaminomethyl)-1-pyridin-3-ylsulfanylindol-6-amine?
The IUPAC name of N-[4-bromo-2-(trifluoromethoxy)phenyl]-3-(methylaminomethyl)-1-pyridin-3-ylsulfanylindol-6-amine (CID 134357455) is N-[4-bromo-2-(trifluoromethoxy)phenyl]-3-(methylaminomethyl)-1-pyridin-3-ylsulfanylindol-6-amine.
What is the SMILES notation for N-[4-bromo-2-(trifluoromethoxy)phenyl]-3-(methylaminomethyl)-1-pyridin-3-ylsulfanylindol-6-amine?
The canonical SMILES for N-[4-bromo-2-(trifluoromethoxy)phenyl]-3-(methylaminomethyl)-1-pyridin-3-ylsulfanylindol-6-amine is CNCc1cn(Sc2cccnc2)c2cc(Nc3ccc(Br)cc3OC(F)(F)F)ccc12.
What is the InChIKey of N-[4-bromo-2-(trifluoromethoxy)phenyl]-3-(methylaminomethyl)-1-pyridin-3-ylsulfanylindol-6-amine?
The InChIKey is WCIJZAUTZSOCPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrF3N4OS/c1-27-11-14-13-30(32-17-3-2-8-28-12-17)20-10-16(5-6-18(14)20)29-19-7-4-15(23)9-21(19)31-22(24,25)26/h2-10,12-13,27,29H,11H2,1H3.
What are the key properties of N-[4-bromo-2-(trifluoromethoxy)phenyl]-3-(methylaminomethyl)-1-pyridin-3-ylsulfanylindol-6-amine?
N-[4-bromo-2-(trifluoromethoxy)phenyl]-3-(methylaminomethyl)-1-pyridin-3-ylsulfanylindol-6-amine has a molecular weight of 523.38 g/mol, XLogP of 6.72, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-2-(trifluoromethoxy)phenyl]-3-(methylaminomethyl)-1-pyridin-3-ylsulfanylindol-6-amine is sourced from PubChem (CID 134357455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).