(Z)-3-fluoro-4-[3-(2-methoxy-4-pyridinyl)-2-methyl-5-methylsulfanylindol-1-yl]but-2-en-1-amine

C20H22FN3OS — CID 145350105

IUPAC(Z)-3-fluoro-4-[3-(2-methoxy-4-pyridinyl)-2-methyl-5-methylsulfanylindol-1-yl]but-2-en-1-amine
SMILESCOc1cc(-c2c(C)n(C/C(F)=C/CN)c3ccc(SC)cc23)ccn1
InChIInChI=1S/C20H22FN3OS/c1-13-20(14-7-9-23-19(10-14)25-2)17-11-16(26-3)4-5-18(17)24(13)12-15(21)6-8-22/h4-7,9-11H,8,12,22H2,1-3H3/b15-6-
InChIKeyINDKASCKUZGNAG-UUASQNMZSA-N
MW371.48 g/mol
LogP4.55
Rot. Bonds6

About (Z)-3-fluoro-4-[3-(2-methoxy-4-pyridinyl)-2-methyl-5-methylsulfanylindol-1-yl]but-2-en-1-amine

(Z)-3-fluoro-4-[3-(2-methoxy-4-pyridinyl)-2-methyl-5-methylsulfanylindol-1-yl]but-2-en-1-amine (PubChem CID 145350105) has the molecular formula C20H22FN3OS and a molecular weight of 371.48 g/mol. Its IUPAC name is (Z)-3-fluoro-4-[3-(2-methoxy-4-pyridinyl)-2-methyl-5-methylsulfanylindol-1-yl]but-2-en-1-amine.

Molecular Properties

Compound Name(Z)-3-fluoro-4-[3-(2-methoxy-4-pyridinyl)-2-methyl-5-methylsulfanylindol-1-yl]but-2-en-1-amine
PubChem CID145350105
Molecular FormulaC20H22FN3OS
Molecular Weight371.48 g/mol
Exact Mass371.15
IUPAC Name(Z)-3-fluoro-4-[3-(2-methoxy-4-pyridinyl)-2-methyl-5-methylsulfanylindol-1-yl]but-2-en-1-amine
SMILESCOc1cc(-c2c(C)n(C/C(F)=C/CN)c3ccc(SC)cc23)ccn1
InChIInChI=1S/C20H22FN3OS/c1-13-20(14-7-9-23-19(10-14)25-2)17-11-16(26-3)4-5-18(17)24(13)12-15(21)6-8-22/h4-7,9-11H,8,12,22H2,1-3H3/b15-6-
InChIKeyINDKASCKUZGNAG-UUASQNMZSA-N
XLogP4.55
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-fluoro-4-[3-(2-methoxy-4-pyridinyl)-2-methyl-5-methylsulfanylindol-1-yl]but-2-en-1-amine?
The IUPAC name of (Z)-3-fluoro-4-[3-(2-methoxy-4-pyridinyl)-2-methyl-5-methylsulfanylindol-1-yl]but-2-en-1-amine (CID 145350105) is (Z)-3-fluoro-4-[3-(2-methoxy-4-pyridinyl)-2-methyl-5-methylsulfanylindol-1-yl]but-2-en-1-amine.
What is the SMILES notation for (Z)-3-fluoro-4-[3-(2-methoxy-4-pyridinyl)-2-methyl-5-methylsulfanylindol-1-yl]but-2-en-1-amine?
The canonical SMILES for (Z)-3-fluoro-4-[3-(2-methoxy-4-pyridinyl)-2-methyl-5-methylsulfanylindol-1-yl]but-2-en-1-amine is COc1cc(-c2c(C)n(C/C(F)=C/CN)c3ccc(SC)cc23)ccn1.
What is the InChIKey of (Z)-3-fluoro-4-[3-(2-methoxy-4-pyridinyl)-2-methyl-5-methylsulfanylindol-1-yl]but-2-en-1-amine?
The InChIKey is INDKASCKUZGNAG-UUASQNMZSA-N. The full InChI is InChI=1S/C20H22FN3OS/c1-13-20(14-7-9-23-19(10-14)25-2)17-11-16(26-3)4-5-18(17)24(13)12-15(21)6-8-22/h4-7,9-11H,8,12,22H2,1-3H3/b15-6-.
What are the key properties of (Z)-3-fluoro-4-[3-(2-methoxy-4-pyridinyl)-2-methyl-5-methylsulfanylindol-1-yl]but-2-en-1-amine?
(Z)-3-fluoro-4-[3-(2-methoxy-4-pyridinyl)-2-methyl-5-methylsulfanylindol-1-yl]but-2-en-1-amine has a molecular weight of 371.48 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-fluoro-4-[3-(2-methoxy-4-pyridinyl)-2-methyl-5-methylsulfanylindol-1-yl]but-2-en-1-amine is sourced from PubChem (CID 145350105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).