(3R,4R)-4-[(1R)-1-(6-bromo-2,3-dimethylindazol-4-yl)oxyethyl]-3-methylpyrrolidin-2-one

C16H20BrN3O2 — CID 126700611

IUPAC(3R,4R)-4-[(1R)-1-(6-bromo-2,3-dimethylindazol-4-yl)oxyethyl]-3-methylpyrrolidin-2-one
SMILESCc1c2c(O[C@H](C)[C@H]3CNC(=O)[C@@H]3C)cc(Br)cc2nn1C
InChIInChI=1S/C16H20BrN3O2/c1-8-12(7-18-16(8)21)10(3)22-14-6-11(17)5-13-15(14)9(2)20(4)19-13/h5-6,8,10,12H,7H2,1-4H3,(H,18,21)/t8-,10-,12+/m1/s1
InChIKeyPULBYTIHWTZXDW-UISBYWKRSA-N
MW366.26 g/mol
LogP2.79
Rot. Bonds3

About (3R,4R)-4-[(1R)-1-(6-bromo-2,3-dimethylindazol-4-yl)oxyethyl]-3-methylpyrrolidin-2-one

(3R,4R)-4-[(1R)-1-(6-bromo-2,3-dimethylindazol-4-yl)oxyethyl]-3-methylpyrrolidin-2-one (PubChem CID 126700611) has the molecular formula C16H20BrN3O2 and a molecular weight of 366.26 g/mol. Its IUPAC name is (3R,4R)-4-[(1R)-1-(6-bromo-2,3-dimethylindazol-4-yl)oxyethyl]-3-methylpyrrolidin-2-one.

Molecular Properties

Compound Name(3R,4R)-4-[(1R)-1-(6-bromo-2,3-dimethylindazol-4-yl)oxyethyl]-3-methylpyrrolidin-2-one
PubChem CID126700611
Molecular FormulaC16H20BrN3O2
Molecular Weight366.26 g/mol
Exact Mass365.07
IUPAC Name(3R,4R)-4-[(1R)-1-(6-bromo-2,3-dimethylindazol-4-yl)oxyethyl]-3-methylpyrrolidin-2-one
SMILESCc1c2c(O[C@H](C)[C@H]3CNC(=O)[C@@H]3C)cc(Br)cc2nn1C
InChIInChI=1S/C16H20BrN3O2/c1-8-12(7-18-16(8)21)10(3)22-14-6-11(17)5-13-15(14)9(2)20(4)19-13/h5-6,8,10,12H,7H2,1-4H3,(H,18,21)/t8-,10-,12+/m1/s1
InChIKeyPULBYTIHWTZXDW-UISBYWKRSA-N
XLogP2.79
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.26
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-[(1R)-1-(6-bromo-2,3-dimethylindazol-4-yl)oxyethyl]-3-methylpyrrolidin-2-one?
The IUPAC name of (3R,4R)-4-[(1R)-1-(6-bromo-2,3-dimethylindazol-4-yl)oxyethyl]-3-methylpyrrolidin-2-one (CID 126700611) is (3R,4R)-4-[(1R)-1-(6-bromo-2,3-dimethylindazol-4-yl)oxyethyl]-3-methylpyrrolidin-2-one.
What is the SMILES notation for (3R,4R)-4-[(1R)-1-(6-bromo-2,3-dimethylindazol-4-yl)oxyethyl]-3-methylpyrrolidin-2-one?
The canonical SMILES for (3R,4R)-4-[(1R)-1-(6-bromo-2,3-dimethylindazol-4-yl)oxyethyl]-3-methylpyrrolidin-2-one is Cc1c2c(O[C@H](C)[C@H]3CNC(=O)[C@@H]3C)cc(Br)cc2nn1C.
What is the InChIKey of (3R,4R)-4-[(1R)-1-(6-bromo-2,3-dimethylindazol-4-yl)oxyethyl]-3-methylpyrrolidin-2-one?
The InChIKey is PULBYTIHWTZXDW-UISBYWKRSA-N. The full InChI is InChI=1S/C16H20BrN3O2/c1-8-12(7-18-16(8)21)10(3)22-14-6-11(17)5-13-15(14)9(2)20(4)19-13/h5-6,8,10,12H,7H2,1-4H3,(H,18,21)/t8-,10-,12+/m1/s1.
What are the key properties of (3R,4R)-4-[(1R)-1-(6-bromo-2,3-dimethylindazol-4-yl)oxyethyl]-3-methylpyrrolidin-2-one?
(3R,4R)-4-[(1R)-1-(6-bromo-2,3-dimethylindazol-4-yl)oxyethyl]-3-methylpyrrolidin-2-one has a molecular weight of 366.26 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-[(1R)-1-(6-bromo-2,3-dimethylindazol-4-yl)oxyethyl]-3-methylpyrrolidin-2-one is sourced from PubChem (CID 126700611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).