(3R)-5-bromo-3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-oxoethyl]-3-hydroxy-1-propylindol-2-one

C18H20BrN3O3 — CID 7281039

IUPAC(3R)-5-bromo-3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-oxoethyl]-3-hydroxy-1-propylindol-2-one
SMILESCCCN1C(=O)[C@@](O)(CC(=O)c2c(C)n[nH]c2C)c2cc(Br)ccc21
InChIInChI=1S/C18H20BrN3O3/c1-4-7-22-14-6-5-12(19)8-13(14)18(25,17(22)24)9-15(23)16-10(2)20-21-11(16)3/h5-6,8,25H,4,7,9H2,1-3H3,(H,20,21)/t18-/m1/s1
InChIKeySXUDRVZJJYOVDN-GOSISDBHSA-N
MW406.28 g/mol
LogP3.01
Rot. Bonds5

About (3R)-5-bromo-3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-oxoethyl]-3-hydroxy-1-propylindol-2-one

(3R)-5-bromo-3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-oxoethyl]-3-hydroxy-1-propylindol-2-one (PubChem CID 7281039) has the molecular formula C18H20BrN3O3 and a molecular weight of 406.28 g/mol. Its IUPAC name is (3R)-5-bromo-3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-oxoethyl]-3-hydroxy-1-propylindol-2-one.

Molecular Properties

Compound Name(3R)-5-bromo-3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-oxoethyl]-3-hydroxy-1-propylindol-2-one
PubChem CID7281039
Molecular FormulaC18H20BrN3O3
Molecular Weight406.28 g/mol
Exact Mass405.07
IUPAC Name(3R)-5-bromo-3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-oxoethyl]-3-hydroxy-1-propylindol-2-one
SMILESCCCN1C(=O)[C@@](O)(CC(=O)c2c(C)n[nH]c2C)c2cc(Br)ccc21
InChIInChI=1S/C18H20BrN3O3/c1-4-7-22-14-6-5-12(19)8-13(14)18(25,17(22)24)9-15(23)16-10(2)20-21-11(16)3/h5-6,8,25H,4,7,9H2,1-3H3,(H,20,21)/t18-/m1/s1
InChIKeySXUDRVZJJYOVDN-GOSISDBHSA-N
XLogP3.01
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.28
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3R)-5-bromo-3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-oxoethyl]-3-hydroxy-1-propylindol-2-one with MolForge

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Related Compounds

(3R)-5-bromo-3-[2-(4-fluorophenyl)-2-oxoethyl]-3-hydroxy-1-propylindol-2-one
CID 7013573
(3R)-5-bromo-3-hydroxy-3-phenacyl-1-propylindol-2-one
CID 7357384
5-bromo-3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-oxoethyl]-3-hydroxy-1H-indol-2-one
CID 2957423
(3S)-3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-oxoethyl]-1-ethyl-3-hydroxyindol-2-one
CID 957820
5-bromo-3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]-1-propylindol-2-one
CID 5235892
(3R)-5-bromo-3-hydroxy-3-[2-(5-methylfuran-2-yl)-2-oxoethyl]-1-propylindol-2-one
CID 7275939
5-bromo-3-hydroxy-3-(2-oxo-2-pyridin-2-ylethyl)-1-propylindol-2-one
CID 4637449
(3R)-5-bromo-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-3-hydroxy-1-propylindol-2-one
CID 40873799
(3S)-5-bromo-1-butyl-3-hydroxy-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]indol-2-one
CID 40873861
5-bromo-1-butyl-3-hydroxy-3-[2-(4-iodophenyl)-2-oxoethyl]indol-2-one
CID 3419310
(3S)-5-bromo-1-butyl-3-hydroxy-3-[2-(4-iodophenyl)-2-oxoethyl]indol-2-one
CID 98241999
(3S)-5-bromo-1-butyl-3-hydroxy-3-(2-oxo-2-pyridin-2-ylethyl)indol-2-one
CID 7013959

Frequently Asked Questions

What is the IUPAC name of (3R)-5-bromo-3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-oxoethyl]-3-hydroxy-1-propylindol-2-one?
The IUPAC name of (3R)-5-bromo-3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-oxoethyl]-3-hydroxy-1-propylindol-2-one (CID 7281039) is (3R)-5-bromo-3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-oxoethyl]-3-hydroxy-1-propylindol-2-one.
What is the SMILES notation for (3R)-5-bromo-3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-oxoethyl]-3-hydroxy-1-propylindol-2-one?
The canonical SMILES for (3R)-5-bromo-3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-oxoethyl]-3-hydroxy-1-propylindol-2-one is CCCN1C(=O)[C@@](O)(CC(=O)c2c(C)n[nH]c2C)c2cc(Br)ccc21.
What is the InChIKey of (3R)-5-bromo-3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-oxoethyl]-3-hydroxy-1-propylindol-2-one?
The InChIKey is SXUDRVZJJYOVDN-GOSISDBHSA-N. The full InChI is InChI=1S/C18H20BrN3O3/c1-4-7-22-14-6-5-12(19)8-13(14)18(25,17(22)24)9-15(23)16-10(2)20-21-11(16)3/h5-6,8,25H,4,7,9H2,1-3H3,(H,20,21)/t18-/m1/s1.
What are the key properties of (3R)-5-bromo-3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-oxoethyl]-3-hydroxy-1-propylindol-2-one?
(3R)-5-bromo-3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-oxoethyl]-3-hydroxy-1-propylindol-2-one has a molecular weight of 406.28 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-bromo-3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-oxoethyl]-3-hydroxy-1-propylindol-2-one is sourced from PubChem (CID 7281039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).