3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]-1-(2-phenoxyethyl)indol-2-one

C23H21NO4S — CID 17131931

IUPAC3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]-1-(2-phenoxyethyl)indol-2-one
SMILESCc1ccc(C(=O)CC2(O)C(=O)N(CCOc3ccccc3)c3ccccc32)s1
InChIInChI=1S/C23H21NO4S/c1-16-11-12-21(29-16)20(25)15-23(27)18-9-5-6-10-19(18)24(22(23)26)13-14-28-17-7-3-2-4-8-17/h2-12,27H,13-15H2,1H3
InChIKeyAPNYPBKGXKUARH-UHFFFAOYSA-N
MW407.49 g/mol
LogP3.94
Rot. Bonds7

About 3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]-1-(2-phenoxyethyl)indol-2-one

3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]-1-(2-phenoxyethyl)indol-2-one (PubChem CID 17131931) has the molecular formula C23H21NO4S and a molecular weight of 407.49 g/mol. Its IUPAC name is 3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]-1-(2-phenoxyethyl)indol-2-one.

Molecular Properties

Compound Name3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]-1-(2-phenoxyethyl)indol-2-one
PubChem CID17131931
Molecular FormulaC23H21NO4S
Molecular Weight407.49 g/mol
Exact Mass407.12
IUPAC Name3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]-1-(2-phenoxyethyl)indol-2-one
SMILESCc1ccc(C(=O)CC2(O)C(=O)N(CCOc3ccccc3)c3ccccc32)s1
InChIInChI=1S/C23H21NO4S/c1-16-11-12-21(29-16)20(25)15-23(27)18-9-5-6-10-19(18)24(22(23)26)13-14-28-17-7-3-2-4-8-17/h2-12,27H,13-15H2,1H3
InChIKeyAPNYPBKGXKUARH-UHFFFAOYSA-N
XLogP3.94
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]-1-(2-phenoxyethyl)indol-2-one?
The IUPAC name of 3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]-1-(2-phenoxyethyl)indol-2-one (CID 17131931) is 3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]-1-(2-phenoxyethyl)indol-2-one.
What is the SMILES notation for 3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]-1-(2-phenoxyethyl)indol-2-one?
The canonical SMILES for 3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]-1-(2-phenoxyethyl)indol-2-one is Cc1ccc(C(=O)CC2(O)C(=O)N(CCOc3ccccc3)c3ccccc32)s1.
What is the InChIKey of 3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]-1-(2-phenoxyethyl)indol-2-one?
The InChIKey is APNYPBKGXKUARH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO4S/c1-16-11-12-21(29-16)20(25)15-23(27)18-9-5-6-10-19(18)24(22(23)26)13-14-28-17-7-3-2-4-8-17/h2-12,27H,13-15H2,1H3.
What are the key properties of 3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]-1-(2-phenoxyethyl)indol-2-one?
3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]-1-(2-phenoxyethyl)indol-2-one has a molecular weight of 407.49 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]-1-(2-phenoxyethyl)indol-2-one is sourced from PubChem (CID 17131931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).