(Z)-4-[3-(2,6-dimethyl-4-pyridinyl)-2-methyl-5-methylsulfonylindol-1-yl]-3-fluorobut-2-en-1-amine

C21H24FN3O2S — CID 130302706

IUPAC(Z)-4-[3-(2,6-dimethyl-4-pyridinyl)-2-methyl-5-methylsulfonylindol-1-yl]-3-fluorobut-2-en-1-amine
SMILESCc1cc(-c2c(C)n(C/C(F)=C/CN)c3ccc(S(C)(=O)=O)cc23)cc(C)n1
InChIInChI=1S/C21H24FN3O2S/c1-13-9-16(10-14(2)24-13)21-15(3)25(12-17(22)7-8-23)20-6-5-18(11-19(20)21)28(4,26)27/h5-7,9-11H,8,12,23H2,1-4H3/b17-7-
InChIKeyYXVDHWKOLDGTAF-IDUWFGFVSA-N
MW401.51 g/mol
LogP3.84
Rot. Bonds5

About (Z)-4-[3-(2,6-dimethyl-4-pyridinyl)-2-methyl-5-methylsulfonylindol-1-yl]-3-fluorobut-2-en-1-amine

(Z)-4-[3-(2,6-dimethyl-4-pyridinyl)-2-methyl-5-methylsulfonylindol-1-yl]-3-fluorobut-2-en-1-amine (PubChem CID 130302706) has the molecular formula C21H24FN3O2S and a molecular weight of 401.51 g/mol. Its IUPAC name is (Z)-4-[3-(2,6-dimethyl-4-pyridinyl)-2-methyl-5-methylsulfonylindol-1-yl]-3-fluorobut-2-en-1-amine.

Molecular Properties

Compound Name(Z)-4-[3-(2,6-dimethyl-4-pyridinyl)-2-methyl-5-methylsulfonylindol-1-yl]-3-fluorobut-2-en-1-amine
PubChem CID130302706
Molecular FormulaC21H24FN3O2S
Molecular Weight401.51 g/mol
Exact Mass401.16
IUPAC Name(Z)-4-[3-(2,6-dimethyl-4-pyridinyl)-2-methyl-5-methylsulfonylindol-1-yl]-3-fluorobut-2-en-1-amine
SMILESCc1cc(-c2c(C)n(C/C(F)=C/CN)c3ccc(S(C)(=O)=O)cc23)cc(C)n1
InChIInChI=1S/C21H24FN3O2S/c1-13-9-16(10-14(2)24-13)21-15(3)25(12-17(22)7-8-23)20-6-5-18(11-19(20)21)28(4,26)27/h5-7,9-11H,8,12,23H2,1-4H3/b17-7-
InChIKeyYXVDHWKOLDGTAF-IDUWFGFVSA-N
XLogP3.84
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-[3-(2,6-dimethyl-4-pyridinyl)-2-methyl-5-methylsulfonylindol-1-yl]-3-fluorobut-2-en-1-amine?
The IUPAC name of (Z)-4-[3-(2,6-dimethyl-4-pyridinyl)-2-methyl-5-methylsulfonylindol-1-yl]-3-fluorobut-2-en-1-amine (CID 130302706) is (Z)-4-[3-(2,6-dimethyl-4-pyridinyl)-2-methyl-5-methylsulfonylindol-1-yl]-3-fluorobut-2-en-1-amine.
What is the SMILES notation for (Z)-4-[3-(2,6-dimethyl-4-pyridinyl)-2-methyl-5-methylsulfonylindol-1-yl]-3-fluorobut-2-en-1-amine?
The canonical SMILES for (Z)-4-[3-(2,6-dimethyl-4-pyridinyl)-2-methyl-5-methylsulfonylindol-1-yl]-3-fluorobut-2-en-1-amine is Cc1cc(-c2c(C)n(C/C(F)=C/CN)c3ccc(S(C)(=O)=O)cc23)cc(C)n1.
What is the InChIKey of (Z)-4-[3-(2,6-dimethyl-4-pyridinyl)-2-methyl-5-methylsulfonylindol-1-yl]-3-fluorobut-2-en-1-amine?
The InChIKey is YXVDHWKOLDGTAF-IDUWFGFVSA-N. The full InChI is InChI=1S/C21H24FN3O2S/c1-13-9-16(10-14(2)24-13)21-15(3)25(12-17(22)7-8-23)20-6-5-18(11-19(20)21)28(4,26)27/h5-7,9-11H,8,12,23H2,1-4H3/b17-7-.
What are the key properties of (Z)-4-[3-(2,6-dimethyl-4-pyridinyl)-2-methyl-5-methylsulfonylindol-1-yl]-3-fluorobut-2-en-1-amine?
(Z)-4-[3-(2,6-dimethyl-4-pyridinyl)-2-methyl-5-methylsulfonylindol-1-yl]-3-fluorobut-2-en-1-amine has a molecular weight of 401.51 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[3-(2,6-dimethyl-4-pyridinyl)-2-methyl-5-methylsulfonylindol-1-yl]-3-fluorobut-2-en-1-amine is sourced from PubChem (CID 130302706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).