ethane;1-[(5-fluoro-3-pyridinyl)sulfanyl]-N-[2-methoxy-4-(trifluoromethoxy)phenyl]-3-(methylaminomethyl)indol-6-amine

C25H26F4N4O2S — CID 144821471

IUPACethane;1-[(5-fluoro-3-pyridinyl)sulfanyl]-N-[2-methoxy-4-(trifluoromethoxy)phenyl]-3-(methylaminomethyl)indol-6-amine
SMILESCC.CNCc1cn(Sc2cncc(F)c2)c2cc(Nc3ccc(OC(F)(F)F)cc3OC)ccc12
InChIInChI=1S/C23H20F4N4O2S.C2H6/c1-28-10-14-13-31(34-18-7-15(24)11-29-12-18)21-8-16(3-5-19(14)21)30-20-6-4-17(9-22(20)32-2)33-23(25,26)27;1-2/h3-9,11-13,28,30H,10H2,1-2H3;1-2H3
InChIKeyFSWRGTKHJQHVJB-UHFFFAOYSA-N
MW522.57 g/mol
LogP7.13
Rot. Bonds8

About ethane;1-[(5-fluoro-3-pyridinyl)sulfanyl]-N-[2-methoxy-4-(trifluoromethoxy)phenyl]-3-(methylaminomethyl)indol-6-amine

ethane;1-[(5-fluoro-3-pyridinyl)sulfanyl]-N-[2-methoxy-4-(trifluoromethoxy)phenyl]-3-(methylaminomethyl)indol-6-amine (PubChem CID 144821471) has the molecular formula C25H26F4N4O2S and a molecular weight of 522.57 g/mol. Its IUPAC name is ethane;1-[(5-fluoro-3-pyridinyl)sulfanyl]-N-[2-methoxy-4-(trifluoromethoxy)phenyl]-3-(methylaminomethyl)indol-6-amine.

Molecular Properties

Compound Nameethane;1-[(5-fluoro-3-pyridinyl)sulfanyl]-N-[2-methoxy-4-(trifluoromethoxy)phenyl]-3-(methylaminomethyl)indol-6-amine
PubChem CID144821471
Molecular FormulaC25H26F4N4O2S
Molecular Weight522.57 g/mol
Exact Mass522.17
IUPAC Nameethane;1-[(5-fluoro-3-pyridinyl)sulfanyl]-N-[2-methoxy-4-(trifluoromethoxy)phenyl]-3-(methylaminomethyl)indol-6-amine
SMILESCC.CNCc1cn(Sc2cncc(F)c2)c2cc(Nc3ccc(OC(F)(F)F)cc3OC)ccc12
InChIInChI=1S/C23H20F4N4O2S.C2H6/c1-28-10-14-13-31(34-18-7-15(24)11-29-12-18)21-8-16(3-5-19(14)21)30-20-6-4-17(9-22(20)32-2)33-23(25,26)27;1-2/h3-9,11-13,28,30H,10H2,1-2H3;1-2H3
InChIKeyFSWRGTKHJQHVJB-UHFFFAOYSA-N
XLogP7.13
TPSA60.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.57
LogP ≤ 57.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethane;1-[(5-fluoro-3-pyridinyl)sulfanyl]-N-[2-methoxy-4-(trifluoromethoxy)phenyl]-3-(methylaminomethyl)indol-6-amine?
The IUPAC name of ethane;1-[(5-fluoro-3-pyridinyl)sulfanyl]-N-[2-methoxy-4-(trifluoromethoxy)phenyl]-3-(methylaminomethyl)indol-6-amine (CID 144821471) is ethane;1-[(5-fluoro-3-pyridinyl)sulfanyl]-N-[2-methoxy-4-(trifluoromethoxy)phenyl]-3-(methylaminomethyl)indol-6-amine.
What is the SMILES notation for ethane;1-[(5-fluoro-3-pyridinyl)sulfanyl]-N-[2-methoxy-4-(trifluoromethoxy)phenyl]-3-(methylaminomethyl)indol-6-amine?
The canonical SMILES for ethane;1-[(5-fluoro-3-pyridinyl)sulfanyl]-N-[2-methoxy-4-(trifluoromethoxy)phenyl]-3-(methylaminomethyl)indol-6-amine is CC.CNCc1cn(Sc2cncc(F)c2)c2cc(Nc3ccc(OC(F)(F)F)cc3OC)ccc12.
What is the InChIKey of ethane;1-[(5-fluoro-3-pyridinyl)sulfanyl]-N-[2-methoxy-4-(trifluoromethoxy)phenyl]-3-(methylaminomethyl)indol-6-amine?
The InChIKey is FSWRGTKHJQHVJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F4N4O2S.C2H6/c1-28-10-14-13-31(34-18-7-15(24)11-29-12-18)21-8-16(3-5-19(14)21)30-20-6-4-17(9-22(20)32-2)33-23(25,26)27;1-2/h3-9,11-13,28,30H,10H2,1-2H3;1-2H3.
What are the key properties of ethane;1-[(5-fluoro-3-pyridinyl)sulfanyl]-N-[2-methoxy-4-(trifluoromethoxy)phenyl]-3-(methylaminomethyl)indol-6-amine?
ethane;1-[(5-fluoro-3-pyridinyl)sulfanyl]-N-[2-methoxy-4-(trifluoromethoxy)phenyl]-3-(methylaminomethyl)indol-6-amine has a molecular weight of 522.57 g/mol, XLogP of 7.13, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[(5-fluoro-3-pyridinyl)sulfanyl]-N-[2-methoxy-4-(trifluoromethoxy)phenyl]-3-(methylaminomethyl)indol-6-amine is sourced from PubChem (CID 144821471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).