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

C17H17NO3S — CID 1425708

IUPAC(3R)-1-ethyl-3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]indol-2-one
SMILESCCN1C(=O)[C@@](O)(CC(=O)c2ccc(C)s2)c2ccccc21
InChIInChI=1S/C17H17NO3S/c1-3-18-13-7-5-4-6-12(13)17(21,16(18)20)10-14(19)15-9-8-11(2)22-15/h4-9,21H,3,10H2,1-2H3/t17-/m1/s1
InChIKeyPIQTVJACIRHUHO-QGZVFWFLSA-N
MW315.39 g/mol
LogP2.88
Rot. Bonds4

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

(3R)-1-ethyl-3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]indol-2-one (PubChem CID 1425708) has the molecular formula C17H17NO3S and a molecular weight of 315.39 g/mol. Its IUPAC name is (3R)-1-ethyl-3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]indol-2-one.

Molecular Properties

Compound Name(3R)-1-ethyl-3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]indol-2-one
PubChem CID1425708
Molecular FormulaC17H17NO3S
Molecular Weight315.39 g/mol
Exact Mass315.09
IUPAC Name(3R)-1-ethyl-3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]indol-2-one
SMILESCCN1C(=O)[C@@](O)(CC(=O)c2ccc(C)s2)c2ccccc21
InChIInChI=1S/C17H17NO3S/c1-3-18-13-7-5-4-6-12(13)17(21,16(18)20)10-14(19)15-9-8-11(2)22-15/h4-9,21H,3,10H2,1-2H3/t17-/m1/s1
InChIKeyPIQTVJACIRHUHO-QGZVFWFLSA-N
XLogP2.88
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-1-(azepan-1-ylmethyl)-3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]indol-2-one
CID 40771718
(3R)-1-[(4-fluorophenyl)methyl]-3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]indol-2-one
CID 9350048
1-ethyl-3-hydroxy-3-[2-(2-hydroxyphenyl)-2-oxoethyl]indol-2-one
CID 2908702
3-hydroxy-1-[2-(2-methoxyphenoxy)ethyl]-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]indol-2-one
CID 45259116
5-bromo-3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]-1-propylindol-2-one
CID 5235892
(3S)-1-ethyl-3-hydroxy-3-[2-(4-iodophenyl)-2-oxoethyl]indol-2-one
CID 1322722
(3S)-3-[2-(4-bromophenyl)-2-oxoethyl]-1-ethyl-3-hydroxyindol-2-one
CID 1330472
(3R)-1-ethyl-3-hydroxy-3-[2-oxo-2-(4-phenylphenyl)ethyl]indol-2-one
CID 1162510
(3R)-3-[2-(4-bromophenyl)-2-oxoethyl]-1-ethyl-3-hydroxyindol-2-one
CID 1330473
1-ethyl-3-hydroxy-3-(2-oxo-2-pyridin-4-ylethyl)indol-2-one
CID 4271426
(3S)-3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-3-hydroxy-1-prop-2-ynylindol-2-one
CID 2224257
(3S)-5-bromo-1-butyl-3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]indol-2-one
CID 40873861

Frequently Asked Questions

What is the IUPAC name of (3R)-1-ethyl-3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]indol-2-one?
The IUPAC name of (3R)-1-ethyl-3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]indol-2-one (CID 1425708) is (3R)-1-ethyl-3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]indol-2-one.
What is the SMILES notation for (3R)-1-ethyl-3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]indol-2-one?
The canonical SMILES for (3R)-1-ethyl-3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]indol-2-one is CCN1C(=O)[C@@](O)(CC(=O)c2ccc(C)s2)c2ccccc21.
What is the InChIKey of (3R)-1-ethyl-3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]indol-2-one?
The InChIKey is PIQTVJACIRHUHO-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H17NO3S/c1-3-18-13-7-5-4-6-12(13)17(21,16(18)20)10-14(19)15-9-8-11(2)22-15/h4-9,21H,3,10H2,1-2H3/t17-/m1/s1.
What are the key properties of (3R)-1-ethyl-3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]indol-2-one?
(3R)-1-ethyl-3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]indol-2-one has a molecular weight of 315.39 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-ethyl-3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]indol-2-one is sourced from PubChem (CID 1425708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).