2-[5-fluoro-2-[(5-methoxy-4-methyl-1H-indol-3-yl)sulfanyl]phenyl]ethanamine

C18H19FN2OS — CID 67018419

IUPAC2-[5-fluoro-2-[(5-methoxy-4-methyl-1H-indol-3-yl)sulfanyl]phenyl]ethanamine
SMILESCOc1ccc2[nH]cc(Sc3ccc(F)cc3CCN)c2c1C
InChIInChI=1S/C18H19FN2OS/c1-11-15(22-2)5-4-14-18(11)17(10-21-14)23-16-6-3-13(19)9-12(16)7-8-20/h3-6,9-10,21H,7-8,20H2,1-2H3
InChIKeyDIGKBRDOVNZUBM-UHFFFAOYSA-N
MW330.43 g/mol
LogP4.28
Rot. Bonds5

About 2-[5-fluoro-2-[(5-methoxy-4-methyl-1H-indol-3-yl)sulfanyl]phenyl]ethanamine

2-[5-fluoro-2-[(5-methoxy-4-methyl-1H-indol-3-yl)sulfanyl]phenyl]ethanamine (PubChem CID 67018419) has the molecular formula C18H19FN2OS and a molecular weight of 330.43 g/mol. Its IUPAC name is 2-[5-fluoro-2-[(5-methoxy-4-methyl-1H-indol-3-yl)sulfanyl]phenyl]ethanamine.

Molecular Properties

Compound Name2-[5-fluoro-2-[(5-methoxy-4-methyl-1H-indol-3-yl)sulfanyl]phenyl]ethanamine
PubChem CID67018419
Molecular FormulaC18H19FN2OS
Molecular Weight330.43 g/mol
Exact Mass330.12
IUPAC Name2-[5-fluoro-2-[(5-methoxy-4-methyl-1H-indol-3-yl)sulfanyl]phenyl]ethanamine
SMILESCOc1ccc2[nH]cc(Sc3ccc(F)cc3CCN)c2c1C
InChIInChI=1S/C18H19FN2OS/c1-11-15(22-2)5-4-14-18(11)17(10-21-14)23-16-6-3-13(19)9-12(16)7-8-20/h3-6,9-10,21H,7-8,20H2,1-2H3
InChIKeyDIGKBRDOVNZUBM-UHFFFAOYSA-N
XLogP4.28
TPSA51.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-2-[(5-methoxy-4-methyl-1H-indol-3-yl)sulfanyl]phenyl]ethanamine?
The IUPAC name of 2-[5-fluoro-2-[(5-methoxy-4-methyl-1H-indol-3-yl)sulfanyl]phenyl]ethanamine (CID 67018419) is 2-[5-fluoro-2-[(5-methoxy-4-methyl-1H-indol-3-yl)sulfanyl]phenyl]ethanamine.
What is the SMILES notation for 2-[5-fluoro-2-[(5-methoxy-4-methyl-1H-indol-3-yl)sulfanyl]phenyl]ethanamine?
The canonical SMILES for 2-[5-fluoro-2-[(5-methoxy-4-methyl-1H-indol-3-yl)sulfanyl]phenyl]ethanamine is COc1ccc2[nH]cc(Sc3ccc(F)cc3CCN)c2c1C.
What is the InChIKey of 2-[5-fluoro-2-[(5-methoxy-4-methyl-1H-indol-3-yl)sulfanyl]phenyl]ethanamine?
The InChIKey is DIGKBRDOVNZUBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2OS/c1-11-15(22-2)5-4-14-18(11)17(10-21-14)23-16-6-3-13(19)9-12(16)7-8-20/h3-6,9-10,21H,7-8,20H2,1-2H3.
What are the key properties of 2-[5-fluoro-2-[(5-methoxy-4-methyl-1H-indol-3-yl)sulfanyl]phenyl]ethanamine?
2-[5-fluoro-2-[(5-methoxy-4-methyl-1H-indol-3-yl)sulfanyl]phenyl]ethanamine has a molecular weight of 330.43 g/mol, XLogP of 4.28, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-2-[(5-methoxy-4-methyl-1H-indol-3-yl)sulfanyl]phenyl]ethanamine is sourced from PubChem (CID 67018419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).