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

C26H26N2O3S — CID 5093280

IUPACN-[2-[[2-(4-methoxyphenyl)-1H-indol-3-yl]sulfanyl]ethyl]-2-phenoxypropanamide
SMILESCOc1ccc(-c2[nH]c3ccccc3c2SCCNC(=O)C(C)Oc2ccccc2)cc1
InChIInChI=1S/C26H26N2O3S/c1-18(31-21-8-4-3-5-9-21)26(29)27-16-17-32-25-22-10-6-7-11-23(22)28-24(25)19-12-14-20(30-2)15-13-19/h3-15,18,28H,16-17H2,1-2H3,(H,27,29)
InChIKeyXOBPQEHFJGDANE-UHFFFAOYSA-N
MW446.57 g/mol
LogP5.52
Rot. Bonds9

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

N-[2-[[2-(4-methoxyphenyl)-1H-indol-3-yl]sulfanyl]ethyl]-2-phenoxypropanamide (PubChem CID 5093280) has the molecular formula C26H26N2O3S and a molecular weight of 446.57 g/mol. Its IUPAC name is N-[2-[[2-(4-methoxyphenyl)-1H-indol-3-yl]sulfanyl]ethyl]-2-phenoxypropanamide.

Molecular Properties

Compound NameN-[2-[[2-(4-methoxyphenyl)-1H-indol-3-yl]sulfanyl]ethyl]-2-phenoxypropanamide
PubChem CID5093280
Molecular FormulaC26H26N2O3S
Molecular Weight446.57 g/mol
Exact Mass446.17
IUPAC NameN-[2-[[2-(4-methoxyphenyl)-1H-indol-3-yl]sulfanyl]ethyl]-2-phenoxypropanamide
SMILESCOc1ccc(-c2[nH]c3ccccc3c2SCCNC(=O)C(C)Oc2ccccc2)cc1
InChIInChI=1S/C26H26N2O3S/c1-18(31-21-8-4-3-5-9-21)26(29)27-16-17-32-25-22-10-6-7-11-23(22)28-24(25)19-12-14-20(30-2)15-13-19/h3-15,18,28H,16-17H2,1-2H3,(H,27,29)
InChIKeyXOBPQEHFJGDANE-UHFFFAOYSA-N
XLogP5.52
TPSA63.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.57
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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]cyclohexanecarboxamide
CID 5093284
N-[2-[[2-(4-methoxyphenyl)-1H-indol-3-yl]sulfanyl]ethyl]-3,4-dimethylbenzamide
CID 3564325
2,2-diphenyl-N-[2-[(2-phenyl-1H-indol-3-yl)sulfanyl]ethyl]acetamide
CID 4079247
2-(3,4-dimethoxyphenyl)-N-[2-[[2-(4-methoxyphenyl)-1H-indol-3-yl]sulfanyl]ethyl]acetamide
CID 2156544
4-butoxy-N-[2-[[2-(4-methoxyphenyl)-1H-indol-3-yl]sulfanyl]ethyl]benzamide
CID 4054289
2-methoxy-N-[2-[(2-phenyl-1H-indol-3-yl)sulfanyl]ethyl]acetamide
CID 2156517
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
N-[2-[[2-(4-chlorophenyl)-1H-indol-3-yl]sulfanyl]ethyl]-2,4-dimethoxybenzamide
CID 5082570
4-(diethylsulfamoyl)-N-[2-[[2-(4-methoxyphenyl)-1H-indol-3-yl]sulfanyl]ethyl]benzamide
CID 2156549
4-phenyl-N-[2-[(2-phenyl-1H-indol-3-yl)sulfanyl]ethyl]benzamide
CID 2156509
(2R)-2-phenoxy-N-(2-phenylsulfanylethyl)propanamide
CID 31790666

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-(4-methoxyphenyl)-1H-indol-3-yl]sulfanyl]ethyl]-2-phenoxypropanamide?
The IUPAC name of N-[2-[[2-(4-methoxyphenyl)-1H-indol-3-yl]sulfanyl]ethyl]-2-phenoxypropanamide (CID 5093280) is N-[2-[[2-(4-methoxyphenyl)-1H-indol-3-yl]sulfanyl]ethyl]-2-phenoxypropanamide.
What is the SMILES notation for N-[2-[[2-(4-methoxyphenyl)-1H-indol-3-yl]sulfanyl]ethyl]-2-phenoxypropanamide?
The canonical SMILES for N-[2-[[2-(4-methoxyphenyl)-1H-indol-3-yl]sulfanyl]ethyl]-2-phenoxypropanamide is COc1ccc(-c2[nH]c3ccccc3c2SCCNC(=O)C(C)Oc2ccccc2)cc1.
What is the InChIKey of N-[2-[[2-(4-methoxyphenyl)-1H-indol-3-yl]sulfanyl]ethyl]-2-phenoxypropanamide?
The InChIKey is XOBPQEHFJGDANE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O3S/c1-18(31-21-8-4-3-5-9-21)26(29)27-16-17-32-25-22-10-6-7-11-23(22)28-24(25)19-12-14-20(30-2)15-13-19/h3-15,18,28H,16-17H2,1-2H3,(H,27,29).
What are the key properties of N-[2-[[2-(4-methoxyphenyl)-1H-indol-3-yl]sulfanyl]ethyl]-2-phenoxypropanamide?
N-[2-[[2-(4-methoxyphenyl)-1H-indol-3-yl]sulfanyl]ethyl]-2-phenoxypropanamide has a molecular weight of 446.57 g/mol, XLogP of 5.52, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-(4-methoxyphenyl)-1H-indol-3-yl]sulfanyl]ethyl]-2-phenoxypropanamide is sourced from PubChem (CID 5093280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).