N-[2-[[2-(4-methoxyphenyl)-1H-indol-3-yl]sulfanyl]ethyl]-3,4-dimethylbenzamide

C26H26N2O2S — CID 3564325

IUPACN-[2-[[2-(4-methoxyphenyl)-1H-indol-3-yl]sulfanyl]ethyl]-3,4-dimethylbenzamide
SMILESCOc1ccc(-c2[nH]c3ccccc3c2SCCNC(=O)c2ccc(C)c(C)c2)cc1
InChIInChI=1S/C26H26N2O2S/c1-17-8-9-20(16-18(17)2)26(29)27-14-15-31-25-22-6-4-5-7-23(22)28-24(25)19-10-12-21(30-3)13-11-19/h4-13,16,28H,14-15H2,1-3H3,(H,27,29)
InChIKeyQJLLUFLHIPSUFQ-UHFFFAOYSA-N
MW430.57 g/mol
LogP5.98
Rot. Bonds7

About N-[2-[[2-(4-methoxyphenyl)-1H-indol-3-yl]sulfanyl]ethyl]-3,4-dimethylbenzamide

N-[2-[[2-(4-methoxyphenyl)-1H-indol-3-yl]sulfanyl]ethyl]-3,4-dimethylbenzamide (PubChem CID 3564325) has the molecular formula C26H26N2O2S and a molecular weight of 430.57 g/mol. Its IUPAC name is N-[2-[[2-(4-methoxyphenyl)-1H-indol-3-yl]sulfanyl]ethyl]-3,4-dimethylbenzamide.

Molecular Properties

Compound NameN-[2-[[2-(4-methoxyphenyl)-1H-indol-3-yl]sulfanyl]ethyl]-3,4-dimethylbenzamide
PubChem CID3564325
Molecular FormulaC26H26N2O2S
Molecular Weight430.57 g/mol
Exact Mass430.17
IUPAC NameN-[2-[[2-(4-methoxyphenyl)-1H-indol-3-yl]sulfanyl]ethyl]-3,4-dimethylbenzamide
SMILESCOc1ccc(-c2[nH]c3ccccc3c2SCCNC(=O)c2ccc(C)c(C)c2)cc1
InChIInChI=1S/C26H26N2O2S/c1-17-8-9-20(16-18(17)2)26(29)27-14-15-31-25-22-6-4-5-7-23(22)28-24(25)19-10-12-21(30-3)13-11-19/h4-13,16,28H,14-15H2,1-3H3,(H,27,29)
InChIKeyQJLLUFLHIPSUFQ-UHFFFAOYSA-N
XLogP5.98
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.57
LogP ≤ 55.98
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

3-methoxy-N-[2-[[2-(4-methylphenyl)-1H-indol-3-yl]sulfanyl]ethyl]benzamide
CID 3249034
N-[2-[[2-(4-methoxyphenyl)-1H-indol-3-yl]sulfanyl]ethyl]-1,3-benzodioxole-5-carboxamide
CID 2156545
4-butoxy-N-[2-[[2-(4-methoxyphenyl)-1H-indol-3-yl]sulfanyl]ethyl]benzamide
CID 4054289
4-(diethylsulfamoyl)-N-[2-[[2-(4-methoxyphenyl)-1H-indol-3-yl]sulfanyl]ethyl]benzamide
CID 2156549
2-(3,4-dimethoxyphenyl)-N-[2-[[2-(4-methoxyphenyl)-1H-indol-3-yl]sulfanyl]ethyl]acetamide
CID 2156544
4-methyl-N-[2-[[2-(4-methylphenyl)-1H-indol-3-yl]sulfanyl]ethyl]-3-nitrobenzamide
CID 4168782
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
3-fluoro-N-[2-[[2-(4-methylphenyl)-1H-indol-3-yl]sulfanyl]ethyl]benzamide
CID 4282547
N-[2-[[2-(4-methoxyphenyl)-1H-indol-3-yl]sulfanyl]ethyl]-2-phenoxypropanamide
CID 5093280
N-[2-[[2-(4-bromophenyl)-1H-indol-3-yl]sulfanyl]ethyl]-4-ethoxybenzamide
CID 4277956
N-[2-[(2-phenyl-1H-indol-3-yl)sulfanyl]ethyl]benzamide
CID 2156506

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-(4-methoxyphenyl)-1H-indol-3-yl]sulfanyl]ethyl]-3,4-dimethylbenzamide?
The IUPAC name of N-[2-[[2-(4-methoxyphenyl)-1H-indol-3-yl]sulfanyl]ethyl]-3,4-dimethylbenzamide (CID 3564325) is N-[2-[[2-(4-methoxyphenyl)-1H-indol-3-yl]sulfanyl]ethyl]-3,4-dimethylbenzamide.
What is the SMILES notation for N-[2-[[2-(4-methoxyphenyl)-1H-indol-3-yl]sulfanyl]ethyl]-3,4-dimethylbenzamide?
The canonical SMILES for N-[2-[[2-(4-methoxyphenyl)-1H-indol-3-yl]sulfanyl]ethyl]-3,4-dimethylbenzamide is COc1ccc(-c2[nH]c3ccccc3c2SCCNC(=O)c2ccc(C)c(C)c2)cc1.
What is the InChIKey of N-[2-[[2-(4-methoxyphenyl)-1H-indol-3-yl]sulfanyl]ethyl]-3,4-dimethylbenzamide?
The InChIKey is QJLLUFLHIPSUFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O2S/c1-17-8-9-20(16-18(17)2)26(29)27-14-15-31-25-22-6-4-5-7-23(22)28-24(25)19-10-12-21(30-3)13-11-19/h4-13,16,28H,14-15H2,1-3H3,(H,27,29).
What are the key properties of N-[2-[[2-(4-methoxyphenyl)-1H-indol-3-yl]sulfanyl]ethyl]-3,4-dimethylbenzamide?
N-[2-[[2-(4-methoxyphenyl)-1H-indol-3-yl]sulfanyl]ethyl]-3,4-dimethylbenzamide has a molecular weight of 430.57 g/mol, XLogP of 5.98, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-(4-methoxyphenyl)-1H-indol-3-yl]sulfanyl]ethyl]-3,4-dimethylbenzamide is sourced from PubChem (CID 3564325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).