N-(2-chloro-4-fluorophenyl)-3-(methylaminomethyl)-1-pyridin-3-ylsulfanylindol-6-amine

C21H18ClFN4S — CID 134357564

IUPACN-(2-chloro-4-fluorophenyl)-3-(methylaminomethyl)-1-pyridin-3-ylsulfanylindol-6-amine
SMILESCNCc1cn(Sc2cccnc2)c2cc(Nc3ccc(F)cc3Cl)ccc12
InChIInChI=1S/C21H18ClFN4S/c1-24-11-14-13-27(28-17-3-2-8-25-12-17)21-10-16(5-6-18(14)21)26-20-7-4-15(23)9-19(20)22/h2-10,12-13,24,26H,11H2,1H3
InChIKeyVIWGNICOPLXAFZ-UHFFFAOYSA-N
MW412.92 g/mol
LogP5.85
Rot. Bonds6

About N-(2-chloro-4-fluorophenyl)-3-(methylaminomethyl)-1-pyridin-3-ylsulfanylindol-6-amine

N-(2-chloro-4-fluorophenyl)-3-(methylaminomethyl)-1-pyridin-3-ylsulfanylindol-6-amine (PubChem CID 134357564) has the molecular formula C21H18ClFN4S and a molecular weight of 412.92 g/mol. Its IUPAC name is N-(2-chloro-4-fluorophenyl)-3-(methylaminomethyl)-1-pyridin-3-ylsulfanylindol-6-amine.

Molecular Properties

Compound NameN-(2-chloro-4-fluorophenyl)-3-(methylaminomethyl)-1-pyridin-3-ylsulfanylindol-6-amine
PubChem CID134357564
Molecular FormulaC21H18ClFN4S
Molecular Weight412.92 g/mol
Exact Mass412.09
IUPAC NameN-(2-chloro-4-fluorophenyl)-3-(methylaminomethyl)-1-pyridin-3-ylsulfanylindol-6-amine
SMILESCNCc1cn(Sc2cccnc2)c2cc(Nc3ccc(F)cc3Cl)ccc12
InChIInChI=1S/C21H18ClFN4S/c1-24-11-14-13-27(28-17-3-2-8-25-12-17)21-10-16(5-6-18(14)21)26-20-7-4-15(23)9-19(20)22/h2-10,12-13,24,26H,11H2,1H3
InChIKeyVIWGNICOPLXAFZ-UHFFFAOYSA-N
XLogP5.85
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.92
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-fluorophenyl)-3-(methylaminomethyl)-1-pyridin-3-ylsulfanylindol-6-amine?
The IUPAC name of N-(2-chloro-4-fluorophenyl)-3-(methylaminomethyl)-1-pyridin-3-ylsulfanylindol-6-amine (CID 134357564) is N-(2-chloro-4-fluorophenyl)-3-(methylaminomethyl)-1-pyridin-3-ylsulfanylindol-6-amine.
What is the SMILES notation for N-(2-chloro-4-fluorophenyl)-3-(methylaminomethyl)-1-pyridin-3-ylsulfanylindol-6-amine?
The canonical SMILES for N-(2-chloro-4-fluorophenyl)-3-(methylaminomethyl)-1-pyridin-3-ylsulfanylindol-6-amine is CNCc1cn(Sc2cccnc2)c2cc(Nc3ccc(F)cc3Cl)ccc12.
What is the InChIKey of N-(2-chloro-4-fluorophenyl)-3-(methylaminomethyl)-1-pyridin-3-ylsulfanylindol-6-amine?
The InChIKey is VIWGNICOPLXAFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN4S/c1-24-11-14-13-27(28-17-3-2-8-25-12-17)21-10-16(5-6-18(14)21)26-20-7-4-15(23)9-19(20)22/h2-10,12-13,24,26H,11H2,1H3.
What are the key properties of N-(2-chloro-4-fluorophenyl)-3-(methylaminomethyl)-1-pyridin-3-ylsulfanylindol-6-amine?
N-(2-chloro-4-fluorophenyl)-3-(methylaminomethyl)-1-pyridin-3-ylsulfanylindol-6-amine has a molecular weight of 412.92 g/mol, XLogP of 5.85, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-fluorophenyl)-3-(methylaminomethyl)-1-pyridin-3-ylsulfanylindol-6-amine is sourced from PubChem (CID 134357564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).