N-(3-bromo-2-methoxy-4-pyridinyl)-3-(methylaminomethyl)-1-pyridin-3-ylsulfinylindol-6-amine

C21H20BrN5O2S — CID 118000944

IUPACN-(3-bromo-2-methoxy-4-pyridinyl)-3-(methylaminomethyl)-1-pyridin-3-ylsulfinylindol-6-amine
SMILESCNCc1cn(S(=O)c2cccnc2)c2cc(Nc3ccnc(OC)c3Br)ccc12
InChIInChI=1S/C21H20BrN5O2S/c1-23-11-14-13-27(30(28)16-4-3-8-24-12-16)19-10-15(5-6-17(14)19)26-18-7-9-25-21(29-2)20(18)22/h3-10,12-13,23H,11H2,1-2H3,(H,25,26)
InChIKeyGRHLUWDNVFFOTI-UHFFFAOYSA-N
MW486.40 g/mol
LogP4.24
Rot. Bonds7

About N-(3-bromo-2-methoxy-4-pyridinyl)-3-(methylaminomethyl)-1-pyridin-3-ylsulfinylindol-6-amine

N-(3-bromo-2-methoxy-4-pyridinyl)-3-(methylaminomethyl)-1-pyridin-3-ylsulfinylindol-6-amine (PubChem CID 118000944) has the molecular formula C21H20BrN5O2S and a molecular weight of 486.40 g/mol. Its IUPAC name is N-(3-bromo-2-methoxy-4-pyridinyl)-3-(methylaminomethyl)-1-pyridin-3-ylsulfinylindol-6-amine.

Molecular Properties

Compound NameN-(3-bromo-2-methoxy-4-pyridinyl)-3-(methylaminomethyl)-1-pyridin-3-ylsulfinylindol-6-amine
PubChem CID118000944
Molecular FormulaC21H20BrN5O2S
Molecular Weight486.40 g/mol
Exact Mass485.05
IUPAC NameN-(3-bromo-2-methoxy-4-pyridinyl)-3-(methylaminomethyl)-1-pyridin-3-ylsulfinylindol-6-amine
SMILESCNCc1cn(S(=O)c2cccnc2)c2cc(Nc3ccnc(OC)c3Br)ccc12
InChIInChI=1S/C21H20BrN5O2S/c1-23-11-14-13-27(30(28)16-4-3-8-24-12-16)19-10-15(5-6-17(14)19)26-18-7-9-25-21(29-2)20(18)22/h3-10,12-13,23H,11H2,1-2H3,(H,25,26)
InChIKeyGRHLUWDNVFFOTI-UHFFFAOYSA-N
XLogP4.24
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.40
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-2-methoxy-4-pyridinyl)-3-(methylaminomethyl)-1-pyridin-3-ylsulfinylindol-6-amine?
The IUPAC name of N-(3-bromo-2-methoxy-4-pyridinyl)-3-(methylaminomethyl)-1-pyridin-3-ylsulfinylindol-6-amine (CID 118000944) is N-(3-bromo-2-methoxy-4-pyridinyl)-3-(methylaminomethyl)-1-pyridin-3-ylsulfinylindol-6-amine.
What is the SMILES notation for N-(3-bromo-2-methoxy-4-pyridinyl)-3-(methylaminomethyl)-1-pyridin-3-ylsulfinylindol-6-amine?
The canonical SMILES for N-(3-bromo-2-methoxy-4-pyridinyl)-3-(methylaminomethyl)-1-pyridin-3-ylsulfinylindol-6-amine is CNCc1cn(S(=O)c2cccnc2)c2cc(Nc3ccnc(OC)c3Br)ccc12.
What is the InChIKey of N-(3-bromo-2-methoxy-4-pyridinyl)-3-(methylaminomethyl)-1-pyridin-3-ylsulfinylindol-6-amine?
The InChIKey is GRHLUWDNVFFOTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN5O2S/c1-23-11-14-13-27(30(28)16-4-3-8-24-12-16)19-10-15(5-6-17(14)19)26-18-7-9-25-21(29-2)20(18)22/h3-10,12-13,23H,11H2,1-2H3,(H,25,26).
What are the key properties of N-(3-bromo-2-methoxy-4-pyridinyl)-3-(methylaminomethyl)-1-pyridin-3-ylsulfinylindol-6-amine?
N-(3-bromo-2-methoxy-4-pyridinyl)-3-(methylaminomethyl)-1-pyridin-3-ylsulfinylindol-6-amine has a molecular weight of 486.40 g/mol, XLogP of 4.24, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-2-methoxy-4-pyridinyl)-3-(methylaminomethyl)-1-pyridin-3-ylsulfinylindol-6-amine is sourced from PubChem (CID 118000944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).