(3S)-3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-oxoethyl]-1-ethyl-3-hydroxyindol-2-one

C17H19N3O3 — CID 957820

IUPAC(3S)-3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-oxoethyl]-1-ethyl-3-hydroxyindol-2-one
SMILESCCN1C(=O)[C@](O)(CC(=O)c2c(C)n[nH]c2C)c2ccccc21
InChIInChI=1S/C17H19N3O3/c1-4-20-13-8-6-5-7-12(13)17(23,16(20)22)9-14(21)15-10(2)18-19-11(15)3/h5-8,23H,4,9H2,1-3H3,(H,18,19)/t17-/m0/s1
InChIKeyHRUUAOBJZBVKNP-KRWDZBQOSA-N
MW313.36 g/mol
LogP1.85
Rot. Bonds4

About (3S)-3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-oxoethyl]-1-ethyl-3-hydroxyindol-2-one

(3S)-3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-oxoethyl]-1-ethyl-3-hydroxyindol-2-one (PubChem CID 957820) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is (3S)-3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-oxoethyl]-1-ethyl-3-hydroxyindol-2-one.

Molecular Properties

Compound Name(3S)-3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-oxoethyl]-1-ethyl-3-hydroxyindol-2-one
PubChem CID957820
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Name(3S)-3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-oxoethyl]-1-ethyl-3-hydroxyindol-2-one
SMILESCCN1C(=O)[C@](O)(CC(=O)c2c(C)n[nH]c2C)c2ccccc21
InChIInChI=1S/C17H19N3O3/c1-4-20-13-8-6-5-7-12(13)17(23,16(20)22)9-14(21)15-10(2)18-19-11(15)3/h5-8,23H,4,9H2,1-3H3,(H,18,19)/t17-/m0/s1
InChIKeyHRUUAOBJZBVKNP-KRWDZBQOSA-N
XLogP1.85
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-oxoethyl]-3-hydroxy-1-propan-2-ylindol-2-one
CID 7281029
(3R)-5-bromo-3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-oxoethyl]-3-hydroxy-1-propylindol-2-one
CID 7281039
1-ethyl-3-hydroxy-3-(2-oxo-2-pyridin-4-ylethyl)indol-2-one
CID 4271426
1-ethyl-3-hydroxy-3-[2-(2-hydroxyphenyl)-2-oxoethyl]indol-2-one
CID 2908702
(3R)-1-ethyl-3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]indol-2-one
CID 1425708
(3S)-1-ethyl-3-hydroxy-3-[2-(4-iodophenyl)-2-oxoethyl]indol-2-one
CID 1322722
(3R)-1-ethyl-3-hydroxy-3-[2-oxo-2-(4-phenylphenyl)ethyl]indol-2-one
CID 1162510
(3S)-3-[2-(4-bromophenyl)-2-oxoethyl]-1-ethyl-3-hydroxyindol-2-one
CID 1330472
(3R)-3-[2-(4-bromophenyl)-2-oxoethyl]-1-ethyl-3-hydroxyindol-2-one
CID 1330473
(3S)-1-ethyl-3-hydroxy-3-(2-oxo-2-pyridin-3-ylethyl)indol-2-one
CID 957775
3-[2-(4-ethoxyphenyl)-2-oxoethyl]-1-ethyl-3-hydroxyindol-2-one
CID 2914331
1-ethyl-3-hydroxy-3-[2-(3-nitrophenyl)-2-oxoethyl]indol-2-one
CID 2910407

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-oxoethyl]-1-ethyl-3-hydroxyindol-2-one?
The IUPAC name of (3S)-3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-oxoethyl]-1-ethyl-3-hydroxyindol-2-one (CID 957820) is (3S)-3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-oxoethyl]-1-ethyl-3-hydroxyindol-2-one.
What is the SMILES notation for (3S)-3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-oxoethyl]-1-ethyl-3-hydroxyindol-2-one?
The canonical SMILES for (3S)-3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-oxoethyl]-1-ethyl-3-hydroxyindol-2-one is CCN1C(=O)[C@](O)(CC(=O)c2c(C)n[nH]c2C)c2ccccc21.
What is the InChIKey of (3S)-3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-oxoethyl]-1-ethyl-3-hydroxyindol-2-one?
The InChIKey is HRUUAOBJZBVKNP-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H19N3O3/c1-4-20-13-8-6-5-7-12(13)17(23,16(20)22)9-14(21)15-10(2)18-19-11(15)3/h5-8,23H,4,9H2,1-3H3,(H,18,19)/t17-/m0/s1.
What are the key properties of (3S)-3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-oxoethyl]-1-ethyl-3-hydroxyindol-2-one?
(3S)-3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-oxoethyl]-1-ethyl-3-hydroxyindol-2-one has a molecular weight of 313.36 g/mol, XLogP of 1.85, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-oxoethyl]-1-ethyl-3-hydroxyindol-2-one is sourced from PubChem (CID 957820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).