3,4-dimethoxy-N-[2-[3-(1-phenylethylsulfanyl)indol-1-yl]ethyl]benzamide

C27H28N2O3S — CID 3420909

IUPAC3,4-dimethoxy-N-[2-[3-(1-phenylethylsulfanyl)indol-1-yl]ethyl]benzamide
SMILESCOc1ccc(C(=O)NCCn2cc(SC(C)c3ccccc3)c3ccccc32)cc1OC
InChIInChI=1S/C27H28N2O3S/c1-19(20-9-5-4-6-10-20)33-26-18-29(23-12-8-7-11-22(23)26)16-15-28-27(30)21-13-14-24(31-2)25(17-21)32-3/h4-14,17-19H,15-16H2,1-3H3,(H,28,30)
InChIKeySQHMUMXHVYVSIE-UHFFFAOYSA-N
MW460.60 g/mol
LogP5.94
Rot. Bonds9

About 3,4-dimethoxy-N-[2-[3-(1-phenylethylsulfanyl)indol-1-yl]ethyl]benzamide

3,4-dimethoxy-N-[2-[3-(1-phenylethylsulfanyl)indol-1-yl]ethyl]benzamide (PubChem CID 3420909) has the molecular formula C27H28N2O3S and a molecular weight of 460.60 g/mol. Its IUPAC name is 3,4-dimethoxy-N-[2-[3-(1-phenylethylsulfanyl)indol-1-yl]ethyl]benzamide.

Molecular Properties

Compound Name3,4-dimethoxy-N-[2-[3-(1-phenylethylsulfanyl)indol-1-yl]ethyl]benzamide
PubChem CID3420909
Molecular FormulaC27H28N2O3S
Molecular Weight460.60 g/mol
Exact Mass460.18
IUPAC Name3,4-dimethoxy-N-[2-[3-(1-phenylethylsulfanyl)indol-1-yl]ethyl]benzamide
SMILESCOc1ccc(C(=O)NCCn2cc(SC(C)c3ccccc3)c3ccccc32)cc1OC
InChIInChI=1S/C27H28N2O3S/c1-19(20-9-5-4-6-10-20)33-26-18-29(23-12-8-7-11-22(23)26)16-15-28-27(30)21-13-14-24(31-2)25(17-21)32-3/h4-14,17-19H,15-16H2,1-3H3,(H,28,30)
InChIKeySQHMUMXHVYVSIE-UHFFFAOYSA-N
XLogP5.94
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.60
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-N-[2-[3-(1-phenylethylsulfanyl)indol-1-yl]ethyl]benzamide?
The IUPAC name of 3,4-dimethoxy-N-[2-[3-(1-phenylethylsulfanyl)indol-1-yl]ethyl]benzamide (CID 3420909) is 3,4-dimethoxy-N-[2-[3-(1-phenylethylsulfanyl)indol-1-yl]ethyl]benzamide.
What is the SMILES notation for 3,4-dimethoxy-N-[2-[3-(1-phenylethylsulfanyl)indol-1-yl]ethyl]benzamide?
The canonical SMILES for 3,4-dimethoxy-N-[2-[3-(1-phenylethylsulfanyl)indol-1-yl]ethyl]benzamide is COc1ccc(C(=O)NCCn2cc(SC(C)c3ccccc3)c3ccccc32)cc1OC.
What is the InChIKey of 3,4-dimethoxy-N-[2-[3-(1-phenylethylsulfanyl)indol-1-yl]ethyl]benzamide?
The InChIKey is SQHMUMXHVYVSIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O3S/c1-19(20-9-5-4-6-10-20)33-26-18-29(23-12-8-7-11-22(23)26)16-15-28-27(30)21-13-14-24(31-2)25(17-21)32-3/h4-14,17-19H,15-16H2,1-3H3,(H,28,30).
What are the key properties of 3,4-dimethoxy-N-[2-[3-(1-phenylethylsulfanyl)indol-1-yl]ethyl]benzamide?
3,4-dimethoxy-N-[2-[3-(1-phenylethylsulfanyl)indol-1-yl]ethyl]benzamide has a molecular weight of 460.60 g/mol, XLogP of 5.94, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-N-[2-[3-(1-phenylethylsulfanyl)indol-1-yl]ethyl]benzamide is sourced from PubChem (CID 3420909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).