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

C25H24N2O2S — CID 3249034

IUPAC3-methoxy-N-[2-[[2-(4-methylphenyl)-1H-indol-3-yl]sulfanyl]ethyl]benzamide
SMILESCOc1cccc(C(=O)NCCSc2c(-c3ccc(C)cc3)[nH]c3ccccc23)c1
InChIInChI=1S/C25H24N2O2S/c1-17-10-12-18(13-11-17)23-24(21-8-3-4-9-22(21)27-23)30-15-14-26-25(28)19-6-5-7-20(16-19)29-2/h3-13,16,27H,14-15H2,1-2H3,(H,26,28)
InChIKeyVLCRENXWFUCXOG-UHFFFAOYSA-N
MW416.55 g/mol
LogP5.67
Rot. Bonds7

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

3-methoxy-N-[2-[[2-(4-methylphenyl)-1H-indol-3-yl]sulfanyl]ethyl]benzamide (PubChem CID 3249034) has the molecular formula C25H24N2O2S and a molecular weight of 416.55 g/mol. Its IUPAC name is 3-methoxy-N-[2-[[2-(4-methylphenyl)-1H-indol-3-yl]sulfanyl]ethyl]benzamide.

Molecular Properties

Compound Name3-methoxy-N-[2-[[2-(4-methylphenyl)-1H-indol-3-yl]sulfanyl]ethyl]benzamide
PubChem CID3249034
Molecular FormulaC25H24N2O2S
Molecular Weight416.55 g/mol
Exact Mass416.16
IUPAC Name3-methoxy-N-[2-[[2-(4-methylphenyl)-1H-indol-3-yl]sulfanyl]ethyl]benzamide
SMILESCOc1cccc(C(=O)NCCSc2c(-c3ccc(C)cc3)[nH]c3ccccc23)c1
InChIInChI=1S/C25H24N2O2S/c1-17-10-12-18(13-11-17)23-24(21-8-3-4-9-22(21)27-23)30-15-14-26-25(28)19-6-5-7-20(16-19)29-2/h3-13,16,27H,14-15H2,1-2H3,(H,26,28)
InChIKeyVLCRENXWFUCXOG-UHFFFAOYSA-N
XLogP5.67
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.55
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[2-(4-methoxyphenyl)-1H-indol-3-yl]sulfanyl]ethyl]-3,4-dimethylbenzamide
CID 3564325
3-fluoro-N-[2-[[2-(4-methylphenyl)-1H-indol-3-yl]sulfanyl]ethyl]benzamide
CID 4282547
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
N-[2-[[2-(4-methoxyphenyl)-1H-indol-3-yl]sulfanyl]ethyl]-1,3-benzodioxole-5-carboxamide
CID 2156545
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
4-phenyl-N-[2-[(2-phenyl-1H-indol-3-yl)sulfanyl]ethyl]benzamide
CID 2156509
N-[2-[[2-(4-chlorophenyl)-1H-indol-3-yl]sulfanyl]ethyl]-2,4-dimethoxybenzamide
CID 5082570
N-[2-[[2-(4-fluorophenyl)-1H-indol-3-yl]sulfanyl]ethyl]-2-methoxybenzamide
CID 4103692
5-chloro-N-[2-[[2-(4-chlorophenyl)-1H-indol-3-yl]sulfanyl]ethyl]-2-methoxybenzamide
CID 5115206
4-(diethylsulfamoyl)-N-[2-[[2-(4-methoxyphenyl)-1H-indol-3-yl]sulfanyl]ethyl]benzamide
CID 2156549

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[2-[[2-(4-methylphenyl)-1H-indol-3-yl]sulfanyl]ethyl]benzamide?
The IUPAC name of 3-methoxy-N-[2-[[2-(4-methylphenyl)-1H-indol-3-yl]sulfanyl]ethyl]benzamide (CID 3249034) is 3-methoxy-N-[2-[[2-(4-methylphenyl)-1H-indol-3-yl]sulfanyl]ethyl]benzamide.
What is the SMILES notation for 3-methoxy-N-[2-[[2-(4-methylphenyl)-1H-indol-3-yl]sulfanyl]ethyl]benzamide?
The canonical SMILES for 3-methoxy-N-[2-[[2-(4-methylphenyl)-1H-indol-3-yl]sulfanyl]ethyl]benzamide is COc1cccc(C(=O)NCCSc2c(-c3ccc(C)cc3)[nH]c3ccccc23)c1.
What is the InChIKey of 3-methoxy-N-[2-[[2-(4-methylphenyl)-1H-indol-3-yl]sulfanyl]ethyl]benzamide?
The InChIKey is VLCRENXWFUCXOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O2S/c1-17-10-12-18(13-11-17)23-24(21-8-3-4-9-22(21)27-23)30-15-14-26-25(28)19-6-5-7-20(16-19)29-2/h3-13,16,27H,14-15H2,1-2H3,(H,26,28).
What are the key properties of 3-methoxy-N-[2-[[2-(4-methylphenyl)-1H-indol-3-yl]sulfanyl]ethyl]benzamide?
3-methoxy-N-[2-[[2-(4-methylphenyl)-1H-indol-3-yl]sulfanyl]ethyl]benzamide has a molecular weight of 416.55 g/mol, XLogP of 5.67, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-[2-[[2-(4-methylphenyl)-1H-indol-3-yl]sulfanyl]ethyl]benzamide is sourced from PubChem (CID 3249034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).