1-[1-[3-(difluoromethoxy)phenyl]sulfinyl-6-(2-fluoro-4-pyridinyl)indol-3-yl]-N-methylmethanamine

C22H18F3N3O2S — CID 118000562

IUPAC1-[1-[3-(difluoromethoxy)phenyl]sulfinyl-6-(2-fluoro-4-pyridinyl)indol-3-yl]-N-methylmethanamine
SMILESCNCc1cn(S(=O)c2cccc(OC(F)F)c2)c2cc(-c3ccnc(F)c3)ccc12
InChIInChI=1S/C22H18F3N3O2S/c1-26-12-16-13-28(31(29)18-4-2-3-17(11-18)30-22(24)25)20-9-14(5-6-19(16)20)15-7-8-27-21(23)10-15/h2-11,13,22,26H,12H2,1H3
InChIKeyQHOVATKXCNQLAK-UHFFFAOYSA-N
MW445.47 g/mol
LogP4.73
Rot. Bonds7

About 1-[1-[3-(difluoromethoxy)phenyl]sulfinyl-6-(2-fluoro-4-pyridinyl)indol-3-yl]-N-methylmethanamine

1-[1-[3-(difluoromethoxy)phenyl]sulfinyl-6-(2-fluoro-4-pyridinyl)indol-3-yl]-N-methylmethanamine (PubChem CID 118000562) has the molecular formula C22H18F3N3O2S and a molecular weight of 445.47 g/mol. Its IUPAC name is 1-[1-[3-(difluoromethoxy)phenyl]sulfinyl-6-(2-fluoro-4-pyridinyl)indol-3-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[1-[3-(difluoromethoxy)phenyl]sulfinyl-6-(2-fluoro-4-pyridinyl)indol-3-yl]-N-methylmethanamine
PubChem CID118000562
Molecular FormulaC22H18F3N3O2S
Molecular Weight445.47 g/mol
Exact Mass445.11
IUPAC Name1-[1-[3-(difluoromethoxy)phenyl]sulfinyl-6-(2-fluoro-4-pyridinyl)indol-3-yl]-N-methylmethanamine
SMILESCNCc1cn(S(=O)c2cccc(OC(F)F)c2)c2cc(-c3ccnc(F)c3)ccc12
InChIInChI=1S/C22H18F3N3O2S/c1-26-12-16-13-28(31(29)18-4-2-3-17(11-18)30-22(24)25)20-9-14(5-6-19(16)20)15-7-8-27-21(23)10-15/h2-11,13,22,26H,12H2,1H3
InChIKeyQHOVATKXCNQLAK-UHFFFAOYSA-N
XLogP4.73
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.47
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-(difluoromethoxy)phenyl]sulfinyl-6-(2-fluoro-4-pyridinyl)indol-3-yl]-N-methylmethanamine?
The IUPAC name of 1-[1-[3-(difluoromethoxy)phenyl]sulfinyl-6-(2-fluoro-4-pyridinyl)indol-3-yl]-N-methylmethanamine (CID 118000562) is 1-[1-[3-(difluoromethoxy)phenyl]sulfinyl-6-(2-fluoro-4-pyridinyl)indol-3-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[1-[3-(difluoromethoxy)phenyl]sulfinyl-6-(2-fluoro-4-pyridinyl)indol-3-yl]-N-methylmethanamine?
The canonical SMILES for 1-[1-[3-(difluoromethoxy)phenyl]sulfinyl-6-(2-fluoro-4-pyridinyl)indol-3-yl]-N-methylmethanamine is CNCc1cn(S(=O)c2cccc(OC(F)F)c2)c2cc(-c3ccnc(F)c3)ccc12.
What is the InChIKey of 1-[1-[3-(difluoromethoxy)phenyl]sulfinyl-6-(2-fluoro-4-pyridinyl)indol-3-yl]-N-methylmethanamine?
The InChIKey is QHOVATKXCNQLAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N3O2S/c1-26-12-16-13-28(31(29)18-4-2-3-17(11-18)30-22(24)25)20-9-14(5-6-19(16)20)15-7-8-27-21(23)10-15/h2-11,13,22,26H,12H2,1H3.
What are the key properties of 1-[1-[3-(difluoromethoxy)phenyl]sulfinyl-6-(2-fluoro-4-pyridinyl)indol-3-yl]-N-methylmethanamine?
1-[1-[3-(difluoromethoxy)phenyl]sulfinyl-6-(2-fluoro-4-pyridinyl)indol-3-yl]-N-methylmethanamine has a molecular weight of 445.47 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-(difluoromethoxy)phenyl]sulfinyl-6-(2-fluoro-4-pyridinyl)indol-3-yl]-N-methylmethanamine is sourced from PubChem (CID 118000562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).