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

C17H16ClFN2S — CID 67018468

IUPAC2-[5-chloro-2-[(5-fluoro-2-methyl-1H-indol-3-yl)sulfanyl]phenyl]ethanamine
SMILESCc1[nH]c2ccc(F)cc2c1Sc1ccc(Cl)cc1CCN
InChIInChI=1S/C17H16ClFN2S/c1-10-17(14-9-13(19)3-4-15(14)21-10)22-16-5-2-12(18)8-11(16)6-7-20/h2-5,8-9,21H,6-7,20H2,1H3
InChIKeyIDUWDZNOMSJLGE-UHFFFAOYSA-N
MW334.85 g/mol
LogP4.92
Rot. Bonds4

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

2-[5-chloro-2-[(5-fluoro-2-methyl-1H-indol-3-yl)sulfanyl]phenyl]ethanamine (PubChem CID 67018468) has the molecular formula C17H16ClFN2S and a molecular weight of 334.85 g/mol. Its IUPAC name is 2-[5-chloro-2-[(5-fluoro-2-methyl-1H-indol-3-yl)sulfanyl]phenyl]ethanamine.

Molecular Properties

Compound Name2-[5-chloro-2-[(5-fluoro-2-methyl-1H-indol-3-yl)sulfanyl]phenyl]ethanamine
PubChem CID67018468
Molecular FormulaC17H16ClFN2S
Molecular Weight334.85 g/mol
Exact Mass334.07
IUPAC Name2-[5-chloro-2-[(5-fluoro-2-methyl-1H-indol-3-yl)sulfanyl]phenyl]ethanamine
SMILESCc1[nH]c2ccc(F)cc2c1Sc1ccc(Cl)cc1CCN
InChIInChI=1S/C17H16ClFN2S/c1-10-17(14-9-13(19)3-4-15(14)21-10)22-16-5-2-12(18)8-11(16)6-7-20/h2-5,8-9,21H,6-7,20H2,1H3
InChIKeyIDUWDZNOMSJLGE-UHFFFAOYSA-N
XLogP4.92
TPSA41.81 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.85
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-[(5-fluoro-2-methyl-1H-indol-3-yl)sulfanyl]phenyl]ethanamine?
The IUPAC name of 2-[5-chloro-2-[(5-fluoro-2-methyl-1H-indol-3-yl)sulfanyl]phenyl]ethanamine (CID 67018468) is 2-[5-chloro-2-[(5-fluoro-2-methyl-1H-indol-3-yl)sulfanyl]phenyl]ethanamine.
What is the SMILES notation for 2-[5-chloro-2-[(5-fluoro-2-methyl-1H-indol-3-yl)sulfanyl]phenyl]ethanamine?
The canonical SMILES for 2-[5-chloro-2-[(5-fluoro-2-methyl-1H-indol-3-yl)sulfanyl]phenyl]ethanamine is Cc1[nH]c2ccc(F)cc2c1Sc1ccc(Cl)cc1CCN.
What is the InChIKey of 2-[5-chloro-2-[(5-fluoro-2-methyl-1H-indol-3-yl)sulfanyl]phenyl]ethanamine?
The InChIKey is IDUWDZNOMSJLGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClFN2S/c1-10-17(14-9-13(19)3-4-15(14)21-10)22-16-5-2-12(18)8-11(16)6-7-20/h2-5,8-9,21H,6-7,20H2,1H3.
What are the key properties of 2-[5-chloro-2-[(5-fluoro-2-methyl-1H-indol-3-yl)sulfanyl]phenyl]ethanamine?
2-[5-chloro-2-[(5-fluoro-2-methyl-1H-indol-3-yl)sulfanyl]phenyl]ethanamine has a molecular weight of 334.85 g/mol, XLogP of 4.92, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-2-[(5-fluoro-2-methyl-1H-indol-3-yl)sulfanyl]phenyl]ethanamine is sourced from PubChem (CID 67018468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).