3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-[(2-methylphenyl)methyl]indole

C23H19ClFNS — CID 4133471

IUPAC3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-[(2-methylphenyl)methyl]indole
SMILESCc1ccccc1Cn1cc(SCc2c(F)cccc2Cl)c2ccccc21
InChIInChI=1S/C23H19ClFNS/c1-16-7-2-3-8-17(16)13-26-14-23(18-9-4-5-12-22(18)26)27-15-19-20(24)10-6-11-21(19)25/h2-12,14H,13,15H2,1H3
InChIKeySTEYMQZOGJPXDR-UHFFFAOYSA-N
MW395.93 g/mol
LogP7.08
Rot. Bonds5

About 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-[(2-methylphenyl)methyl]indole

3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-[(2-methylphenyl)methyl]indole (PubChem CID 4133471) has the molecular formula C23H19ClFNS and a molecular weight of 395.93 g/mol. Its IUPAC name is 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-[(2-methylphenyl)methyl]indole.

Molecular Properties

Compound Name3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-[(2-methylphenyl)methyl]indole
PubChem CID4133471
Molecular FormulaC23H19ClFNS
Molecular Weight395.93 g/mol
Exact Mass395.09
IUPAC Name3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-[(2-methylphenyl)methyl]indole
SMILESCc1ccccc1Cn1cc(SCc2c(F)cccc2Cl)c2ccccc21
InChIInChI=1S/C23H19ClFNS/c1-16-7-2-3-8-17(16)13-26-14-23(18-9-4-5-12-22(18)26)27-15-19-20(24)10-6-11-21(19)25/h2-12,14H,13,15H2,1H3
InChIKeySTEYMQZOGJPXDR-UHFFFAOYSA-N
XLogP7.08
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.93
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2,4-dichloro-N-[2-[3-[(2-methylphenyl)methylsulfanyl]indol-1-yl]ethyl]benzamide
CID 3470525
3-[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]propan-1-amine
CID 170868083
2-[1-[(2-chlorophenyl)methyl]indol-3-yl]sulfanyl-N-(2,4,6-trimethylphenyl)acetamide
CID 4319508
(2R)-1-[[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]methylamino]propan-2-ol
CID 124826510
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]benzoic acid
CID 4081214
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]aniline
CID 2780046
1-[(2-methylphenyl)methyl]indole-3-carbonitrile
CID 82086172
1-[(3-fluorophenyl)methyl]-3-[(3-fluorophenyl)methylsulfanyl]indole
CID 5077989
1,3-dichloro-2-[(2-methylphenyl)sulfanylmethyl]benzene
CID 4991582
1-[(2-chlorophenyl)methyl]-3-[(4-nitrophenyl)methylsulfanyl]indole
CID 4150110
[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]-pyrrolidin-1-ylmethanethione
CID 1303214
1-[(2-chloro-6-fluorophenyl)methyl]-4-oxoquinoline-3-carboxylic acid
CID 56771888

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-[(2-methylphenyl)methyl]indole?
The IUPAC name of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-[(2-methylphenyl)methyl]indole (CID 4133471) is 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-[(2-methylphenyl)methyl]indole.
What is the SMILES notation for 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-[(2-methylphenyl)methyl]indole?
The canonical SMILES for 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-[(2-methylphenyl)methyl]indole is Cc1ccccc1Cn1cc(SCc2c(F)cccc2Cl)c2ccccc21.
What is the InChIKey of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-[(2-methylphenyl)methyl]indole?
The InChIKey is STEYMQZOGJPXDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClFNS/c1-16-7-2-3-8-17(16)13-26-14-23(18-9-4-5-12-22(18)26)27-15-19-20(24)10-6-11-21(19)25/h2-12,14H,13,15H2,1H3.
What are the key properties of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-[(2-methylphenyl)methyl]indole?
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-[(2-methylphenyl)methyl]indole has a molecular weight of 395.93 g/mol, XLogP of 7.08, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-[(2-methylphenyl)methyl]indole is sourced from PubChem (CID 4133471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).