[1-[2-(2-methylphenoxy)ethyl]indol-3-yl]-thiophen-2-ylmethanone

C22H19NO2S — CID 5043396

IUPAC[1-[2-(2-methylphenoxy)ethyl]indol-3-yl]-thiophen-2-ylmethanone
SMILESCc1ccccc1OCCn1cc(C(=O)c2cccs2)c2ccccc21
InChIInChI=1S/C22H19NO2S/c1-16-7-2-5-10-20(16)25-13-12-23-15-18(17-8-3-4-9-19(17)23)22(24)21-11-6-14-26-21/h2-11,14-15H,12-13H2,1H3
InChIKeyPVIGNNQEHVFAKG-UHFFFAOYSA-N
MW361.47 g/mol
LogP5.32
Rot. Bonds6

About [1-[2-(2-methylphenoxy)ethyl]indol-3-yl]-thiophen-2-ylmethanone

[1-[2-(2-methylphenoxy)ethyl]indol-3-yl]-thiophen-2-ylmethanone (PubChem CID 5043396) has the molecular formula C22H19NO2S and a molecular weight of 361.47 g/mol. Its IUPAC name is [1-[2-(2-methylphenoxy)ethyl]indol-3-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[1-[2-(2-methylphenoxy)ethyl]indol-3-yl]-thiophen-2-ylmethanone
PubChem CID5043396
Molecular FormulaC22H19NO2S
Molecular Weight361.47 g/mol
Exact Mass361.11
IUPAC Name[1-[2-(2-methylphenoxy)ethyl]indol-3-yl]-thiophen-2-ylmethanone
SMILESCc1ccccc1OCCn1cc(C(=O)c2cccs2)c2ccccc21
InChIInChI=1S/C22H19NO2S/c1-16-7-2-5-10-20(16)25-13-12-23-15-18(17-8-3-4-9-19(17)23)22(24)21-11-6-14-26-21/h2-11,14-15H,12-13H2,1H3
InChIKeyPVIGNNQEHVFAKG-UHFFFAOYSA-N
XLogP5.32
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.47
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-[2-(2-methylphenoxy)ethyl]indol-3-yl]-thiophen-2-ylmethanone?
The IUPAC name of [1-[2-(2-methylphenoxy)ethyl]indol-3-yl]-thiophen-2-ylmethanone (CID 5043396) is [1-[2-(2-methylphenoxy)ethyl]indol-3-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [1-[2-(2-methylphenoxy)ethyl]indol-3-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [1-[2-(2-methylphenoxy)ethyl]indol-3-yl]-thiophen-2-ylmethanone is Cc1ccccc1OCCn1cc(C(=O)c2cccs2)c2ccccc21.
What is the InChIKey of [1-[2-(2-methylphenoxy)ethyl]indol-3-yl]-thiophen-2-ylmethanone?
The InChIKey is PVIGNNQEHVFAKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO2S/c1-16-7-2-5-10-20(16)25-13-12-23-15-18(17-8-3-4-9-19(17)23)22(24)21-11-6-14-26-21/h2-11,14-15H,12-13H2,1H3.
What are the key properties of [1-[2-(2-methylphenoxy)ethyl]indol-3-yl]-thiophen-2-ylmethanone?
[1-[2-(2-methylphenoxy)ethyl]indol-3-yl]-thiophen-2-ylmethanone has a molecular weight of 361.47 g/mol, XLogP of 5.32, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(2-methylphenoxy)ethyl]indol-3-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 5043396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).