3-fluoro-N-[2-[[2-(4-methylphenyl)-1H-indol-3-yl]sulfanyl]ethyl]benzamide

C24H21FN2OS — CID 4282547

IUPAC3-fluoro-N-[2-[[2-(4-methylphenyl)-1H-indol-3-yl]sulfanyl]ethyl]benzamide
SMILESCc1ccc(-c2[nH]c3ccccc3c2SCCNC(=O)c2cccc(F)c2)cc1
InChIInChI=1S/C24H21FN2OS/c1-16-9-11-17(12-10-16)22-23(20-7-2-3-8-21(20)27-22)29-14-13-26-24(28)18-5-4-6-19(25)15-18/h2-12,15,27H,13-14H2,1H3,(H,26,28)
InChIKeyFWFVMWYHKYERKD-UHFFFAOYSA-N
MW404.51 g/mol
LogP5.80
Rot. Bonds6

About 3-fluoro-N-[2-[[2-(4-methylphenyl)-1H-indol-3-yl]sulfanyl]ethyl]benzamide

3-fluoro-N-[2-[[2-(4-methylphenyl)-1H-indol-3-yl]sulfanyl]ethyl]benzamide (PubChem CID 4282547) has the molecular formula C24H21FN2OS and a molecular weight of 404.51 g/mol. Its IUPAC name is 3-fluoro-N-[2-[[2-(4-methylphenyl)-1H-indol-3-yl]sulfanyl]ethyl]benzamide.

Molecular Properties

Compound Name3-fluoro-N-[2-[[2-(4-methylphenyl)-1H-indol-3-yl]sulfanyl]ethyl]benzamide
PubChem CID4282547
Molecular FormulaC24H21FN2OS
Molecular Weight404.51 g/mol
Exact Mass404.14
IUPAC Name3-fluoro-N-[2-[[2-(4-methylphenyl)-1H-indol-3-yl]sulfanyl]ethyl]benzamide
SMILESCc1ccc(-c2[nH]c3ccccc3c2SCCNC(=O)c2cccc(F)c2)cc1
InChIInChI=1S/C24H21FN2OS/c1-16-9-11-17(12-10-16)22-23(20-7-2-3-8-21(20)27-22)29-14-13-26-24(28)18-5-4-6-19(25)15-18/h2-12,15,27H,13-14H2,1H3,(H,26,28)
InChIKeyFWFVMWYHKYERKD-UHFFFAOYSA-N
XLogP5.80
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.51
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-methoxy-N-[2-[[2-(4-methylphenyl)-1H-indol-3-yl]sulfanyl]ethyl]benzamide
CID 3249034
N-[2-[[2-(4-chlorophenyl)-1H-indol-3-yl]sulfanyl]ethyl]-3-methylbenzamide
CID 4107374
N-[2-[[2-(4-bromophenyl)-1H-indol-3-yl]sulfanyl]ethyl]-3-methylbenzamide
CID 3348721
2-chloro-6-fluoro-N-[2-[[2-(4-methylphenyl)-1H-indol-3-yl]sulfanyl]ethyl]benzamide
CID 5183643
2-(4-fluorophenyl)-N-[2-[[2-(4-methylphenyl)-1H-indol-3-yl]sulfanyl]ethyl]acetamide
CID 5183642
4-methyl-N-[2-[[2-(4-methylphenyl)-1H-indol-3-yl]sulfanyl]ethyl]-3-nitrobenzamide
CID 4168782
3-bromo-N-[2-[[2-(4-bromophenyl)-1H-indol-3-yl]sulfanyl]ethyl]benzamide
CID 4140285
N-[2-[(2-phenyl-1H-indol-3-yl)sulfanyl]ethyl]benzamide
CID 2156506
N-[2-[[2-(4-fluorophenyl)-1H-indol-3-yl]sulfanyl]ethyl]-2-methoxybenzamide
CID 4103692
4-phenyl-N-[2-[(2-phenyl-1H-indol-3-yl)sulfanyl]ethyl]benzamide
CID 2156509
N-[2-[[2-(4-methoxyphenyl)-1H-indol-3-yl]sulfanyl]ethyl]-3,4-dimethylbenzamide
CID 3564325
5-chloro-N-[2-[[2-(4-chlorophenyl)-1H-indol-3-yl]sulfanyl]ethyl]-2-methoxybenzamide
CID 5115206

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[2-[[2-(4-methylphenyl)-1H-indol-3-yl]sulfanyl]ethyl]benzamide?
The IUPAC name of 3-fluoro-N-[2-[[2-(4-methylphenyl)-1H-indol-3-yl]sulfanyl]ethyl]benzamide (CID 4282547) is 3-fluoro-N-[2-[[2-(4-methylphenyl)-1H-indol-3-yl]sulfanyl]ethyl]benzamide.
What is the SMILES notation for 3-fluoro-N-[2-[[2-(4-methylphenyl)-1H-indol-3-yl]sulfanyl]ethyl]benzamide?
The canonical SMILES for 3-fluoro-N-[2-[[2-(4-methylphenyl)-1H-indol-3-yl]sulfanyl]ethyl]benzamide is Cc1ccc(-c2[nH]c3ccccc3c2SCCNC(=O)c2cccc(F)c2)cc1.
What is the InChIKey of 3-fluoro-N-[2-[[2-(4-methylphenyl)-1H-indol-3-yl]sulfanyl]ethyl]benzamide?
The InChIKey is FWFVMWYHKYERKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN2OS/c1-16-9-11-17(12-10-16)22-23(20-7-2-3-8-21(20)27-22)29-14-13-26-24(28)18-5-4-6-19(25)15-18/h2-12,15,27H,13-14H2,1H3,(H,26,28).
What are the key properties of 3-fluoro-N-[2-[[2-(4-methylphenyl)-1H-indol-3-yl]sulfanyl]ethyl]benzamide?
3-fluoro-N-[2-[[2-(4-methylphenyl)-1H-indol-3-yl]sulfanyl]ethyl]benzamide has a molecular weight of 404.51 g/mol, XLogP of 5.80, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[2-[[2-(4-methylphenyl)-1H-indol-3-yl]sulfanyl]ethyl]benzamide is sourced from PubChem (CID 4282547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).