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

C28H30N2O3S — CID 4054289

IUPAC4-butoxy-N-[2-[[2-(4-methoxyphenyl)-1H-indol-3-yl]sulfanyl]ethyl]benzamide
SMILESCCCCOc1ccc(C(=O)NCCSc2c(-c3ccc(OC)cc3)[nH]c3ccccc23)cc1
InChIInChI=1S/C28H30N2O3S/c1-3-4-18-33-23-15-11-21(12-16-23)28(31)29-17-19-34-27-24-7-5-6-8-25(24)30-26(27)20-9-13-22(32-2)14-10-20/h5-16,30H,3-4,17-19H2,1-2H3,(H,29,31)
InChIKeyPNUGXZHAOKWVJP-UHFFFAOYSA-N
MW474.63 g/mol
LogP6.54
Rot. Bonds11

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

4-butoxy-N-[2-[[2-(4-methoxyphenyl)-1H-indol-3-yl]sulfanyl]ethyl]benzamide (PubChem CID 4054289) has the molecular formula C28H30N2O3S and a molecular weight of 474.63 g/mol. Its IUPAC name is 4-butoxy-N-[2-[[2-(4-methoxyphenyl)-1H-indol-3-yl]sulfanyl]ethyl]benzamide.

Molecular Properties

Compound Name4-butoxy-N-[2-[[2-(4-methoxyphenyl)-1H-indol-3-yl]sulfanyl]ethyl]benzamide
PubChem CID4054289
Molecular FormulaC28H30N2O3S
Molecular Weight474.63 g/mol
Exact Mass474.20
IUPAC Name4-butoxy-N-[2-[[2-(4-methoxyphenyl)-1H-indol-3-yl]sulfanyl]ethyl]benzamide
SMILESCCCCOc1ccc(C(=O)NCCSc2c(-c3ccc(OC)cc3)[nH]c3ccccc23)cc1
InChIInChI=1S/C28H30N2O3S/c1-3-4-18-33-23-15-11-21(12-16-23)28(31)29-17-19-34-27-24-7-5-6-8-25(24)30-26(27)20-9-13-22(32-2)14-10-20/h5-16,30H,3-4,17-19H2,1-2H3,(H,29,31)
InChIKeyPNUGXZHAOKWVJP-UHFFFAOYSA-N
XLogP6.54
TPSA63.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.63
LogP ≤ 56.54
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]-3,4-dimethylbenzamide
CID 3564325
N-[2-[[2-(4-bromophenyl)-1H-indol-3-yl]sulfanyl]ethyl]-4-ethoxybenzamide
CID 4277956
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
N-[2-[[2-(4-methoxyphenyl)-1H-indol-3-yl]sulfanyl]ethyl]-1,3-benzodioxole-5-carboxamide
CID 2156545
3-methoxy-N-[2-[[2-(4-methylphenyl)-1H-indol-3-yl]sulfanyl]ethyl]benzamide
CID 3249034
N-[2-[(2-phenyl-1H-indol-3-yl)sulfanyl]ethyl]benzamide
CID 2156506
N-[2-[[2-(4-methoxyphenyl)-1H-indol-3-yl]sulfanyl]ethyl]-2-phenoxypropanamide
CID 5093280
4-butoxy-N-[2-[[5-(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]benzamide
CID 18575399
2-(3,4-dimethoxyphenyl)-N-[2-[[2-(4-methoxyphenyl)-1H-indol-3-yl]sulfanyl]ethyl]acetamide
CID 2156544
N-[2-[[2-(4-methoxyphenyl)-1H-indol-3-yl]sulfanyl]ethyl]cyclohexanecarboxamide
CID 5093284
2-(4-ethoxyphenyl)-N-[2-[(2-phenyl-1H-indol-3-yl)sulfanyl]ethyl]acetamide
CID 3336028

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-N-[2-[[2-(4-methoxyphenyl)-1H-indol-3-yl]sulfanyl]ethyl]benzamide?
The IUPAC name of 4-butoxy-N-[2-[[2-(4-methoxyphenyl)-1H-indol-3-yl]sulfanyl]ethyl]benzamide (CID 4054289) is 4-butoxy-N-[2-[[2-(4-methoxyphenyl)-1H-indol-3-yl]sulfanyl]ethyl]benzamide.
What is the SMILES notation for 4-butoxy-N-[2-[[2-(4-methoxyphenyl)-1H-indol-3-yl]sulfanyl]ethyl]benzamide?
The canonical SMILES for 4-butoxy-N-[2-[[2-(4-methoxyphenyl)-1H-indol-3-yl]sulfanyl]ethyl]benzamide is CCCCOc1ccc(C(=O)NCCSc2c(-c3ccc(OC)cc3)[nH]c3ccccc23)cc1.
What is the InChIKey of 4-butoxy-N-[2-[[2-(4-methoxyphenyl)-1H-indol-3-yl]sulfanyl]ethyl]benzamide?
The InChIKey is PNUGXZHAOKWVJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O3S/c1-3-4-18-33-23-15-11-21(12-16-23)28(31)29-17-19-34-27-24-7-5-6-8-25(24)30-26(27)20-9-13-22(32-2)14-10-20/h5-16,30H,3-4,17-19H2,1-2H3,(H,29,31).
What are the key properties of 4-butoxy-N-[2-[[2-(4-methoxyphenyl)-1H-indol-3-yl]sulfanyl]ethyl]benzamide?
4-butoxy-N-[2-[[2-(4-methoxyphenyl)-1H-indol-3-yl]sulfanyl]ethyl]benzamide has a molecular weight of 474.63 g/mol, XLogP of 6.54, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-N-[2-[[2-(4-methoxyphenyl)-1H-indol-3-yl]sulfanyl]ethyl]benzamide is sourced from PubChem (CID 4054289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).