[1-[2-(2,5-dimethylphenoxy)ethyl]indol-3-yl]-thiophen-2-ylmethanone

C23H21NO2S — CID 5043514

IUPAC[1-[2-(2,5-dimethylphenoxy)ethyl]indol-3-yl]-thiophen-2-ylmethanone
SMILESCc1ccc(C)c(OCCn2cc(C(=O)c3cccs3)c3ccccc32)c1
InChIInChI=1S/C23H21NO2S/c1-16-9-10-17(2)21(14-16)26-12-11-24-15-19(18-6-3-4-7-20(18)24)23(25)22-8-5-13-27-22/h3-10,13-15H,11-12H2,1-2H3
InChIKeyCGDYFXUOTLCPNW-UHFFFAOYSA-N
MW375.49 g/mol
LogP5.63
Rot. Bonds6

About [1-[2-(2,5-dimethylphenoxy)ethyl]indol-3-yl]-thiophen-2-ylmethanone

[1-[2-(2,5-dimethylphenoxy)ethyl]indol-3-yl]-thiophen-2-ylmethanone (PubChem CID 5043514) has the molecular formula C23H21NO2S and a molecular weight of 375.49 g/mol. Its IUPAC name is [1-[2-(2,5-dimethylphenoxy)ethyl]indol-3-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[1-[2-(2,5-dimethylphenoxy)ethyl]indol-3-yl]-thiophen-2-ylmethanone
PubChem CID5043514
Molecular FormulaC23H21NO2S
Molecular Weight375.49 g/mol
Exact Mass375.13
IUPAC Name[1-[2-(2,5-dimethylphenoxy)ethyl]indol-3-yl]-thiophen-2-ylmethanone
SMILESCc1ccc(C)c(OCCn2cc(C(=O)c3cccs3)c3ccccc32)c1
InChIInChI=1S/C23H21NO2S/c1-16-9-10-17(2)21(14-16)26-12-11-24-15-19(18-6-3-4-7-20(18)24)23(25)22-8-5-13-27-22/h3-10,13-15H,11-12H2,1-2H3
InChIKeyCGDYFXUOTLCPNW-UHFFFAOYSA-N
XLogP5.63
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.49
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-[2-(2,5-dimethylphenoxy)ethyl]indol-3-yl]-thiophen-2-ylmethanone?
The IUPAC name of [1-[2-(2,5-dimethylphenoxy)ethyl]indol-3-yl]-thiophen-2-ylmethanone (CID 5043514) is [1-[2-(2,5-dimethylphenoxy)ethyl]indol-3-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [1-[2-(2,5-dimethylphenoxy)ethyl]indol-3-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [1-[2-(2,5-dimethylphenoxy)ethyl]indol-3-yl]-thiophen-2-ylmethanone is Cc1ccc(C)c(OCCn2cc(C(=O)c3cccs3)c3ccccc32)c1.
What is the InChIKey of [1-[2-(2,5-dimethylphenoxy)ethyl]indol-3-yl]-thiophen-2-ylmethanone?
The InChIKey is CGDYFXUOTLCPNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO2S/c1-16-9-10-17(2)21(14-16)26-12-11-24-15-19(18-6-3-4-7-20(18)24)23(25)22-8-5-13-27-22/h3-10,13-15H,11-12H2,1-2H3.
What are the key properties of [1-[2-(2,5-dimethylphenoxy)ethyl]indol-3-yl]-thiophen-2-ylmethanone?
[1-[2-(2,5-dimethylphenoxy)ethyl]indol-3-yl]-thiophen-2-ylmethanone has a molecular weight of 375.49 g/mol, XLogP of 5.63, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(2,5-dimethylphenoxy)ethyl]indol-3-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 5043514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).