1-[4-chloro-2-[(4-fluoro-1H-indol-3-yl)sulfanyl]phenyl]-N-methylmethanamine

C16H14ClFN2S — CID 57461258

IUPAC1-[4-chloro-2-[(4-fluoro-1H-indol-3-yl)sulfanyl]phenyl]-N-methylmethanamine
SMILESCNCc1ccc(Cl)cc1Sc1c[nH]c2cccc(F)c12
InChIInChI=1S/C16H14ClFN2S/c1-19-8-10-5-6-11(17)7-14(10)21-15-9-20-13-4-2-3-12(18)16(13)15/h2-7,9,19-20H,8H2,1H3
InChIKeyZLOKQZVGEHJUJU-UHFFFAOYSA-N
MW320.82 g/mol
LogP4.83
Rot. Bonds4

About 1-[4-chloro-2-[(4-fluoro-1H-indol-3-yl)sulfanyl]phenyl]-N-methylmethanamine

1-[4-chloro-2-[(4-fluoro-1H-indol-3-yl)sulfanyl]phenyl]-N-methylmethanamine (PubChem CID 57461258) has the molecular formula C16H14ClFN2S and a molecular weight of 320.82 g/mol. Its IUPAC name is 1-[4-chloro-2-[(4-fluoro-1H-indol-3-yl)sulfanyl]phenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[4-chloro-2-[(4-fluoro-1H-indol-3-yl)sulfanyl]phenyl]-N-methylmethanamine
PubChem CID57461258
Molecular FormulaC16H14ClFN2S
Molecular Weight320.82 g/mol
Exact Mass320.06
IUPAC Name1-[4-chloro-2-[(4-fluoro-1H-indol-3-yl)sulfanyl]phenyl]-N-methylmethanamine
SMILESCNCc1ccc(Cl)cc1Sc1c[nH]c2cccc(F)c12
InChIInChI=1S/C16H14ClFN2S/c1-19-8-10-5-6-11(17)7-14(10)21-15-9-20-13-4-2-3-12(18)16(13)15/h2-7,9,19-20H,8H2,1H3
InChIKeyZLOKQZVGEHJUJU-UHFFFAOYSA-N
XLogP4.83
TPSA27.82 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.82
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-2-[(4-fluoro-1H-indol-3-yl)sulfanyl]phenyl]-N-methylmethanamine?
The IUPAC name of 1-[4-chloro-2-[(4-fluoro-1H-indol-3-yl)sulfanyl]phenyl]-N-methylmethanamine (CID 57461258) is 1-[4-chloro-2-[(4-fluoro-1H-indol-3-yl)sulfanyl]phenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[4-chloro-2-[(4-fluoro-1H-indol-3-yl)sulfanyl]phenyl]-N-methylmethanamine?
The canonical SMILES for 1-[4-chloro-2-[(4-fluoro-1H-indol-3-yl)sulfanyl]phenyl]-N-methylmethanamine is CNCc1ccc(Cl)cc1Sc1c[nH]c2cccc(F)c12.
What is the InChIKey of 1-[4-chloro-2-[(4-fluoro-1H-indol-3-yl)sulfanyl]phenyl]-N-methylmethanamine?
The InChIKey is ZLOKQZVGEHJUJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClFN2S/c1-19-8-10-5-6-11(17)7-14(10)21-15-9-20-13-4-2-3-12(18)16(13)15/h2-7,9,19-20H,8H2,1H3.
What are the key properties of 1-[4-chloro-2-[(4-fluoro-1H-indol-3-yl)sulfanyl]phenyl]-N-methylmethanamine?
1-[4-chloro-2-[(4-fluoro-1H-indol-3-yl)sulfanyl]phenyl]-N-methylmethanamine has a molecular weight of 320.82 g/mol, XLogP of 4.83, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-2-[(4-fluoro-1H-indol-3-yl)sulfanyl]phenyl]-N-methylmethanamine is sourced from PubChem (CID 57461258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).