(4R)-4-[(1R)-1-(6-bromo-2,3-dimethylindazol-4-yl)oxyethyl]-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one

C24H28BrN3O3 — CID 126664271

IUPAC(4R)-4-[(1R)-1-(6-bromo-2,3-dimethylindazol-4-yl)oxyethyl]-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one
SMILESCOc1ccc([C@H](C)N2C[C@H]([C@@H](C)Oc3cc(Br)cc4nn(C)c(C)c34)CC2=O)cc1
InChIInChI=1S/C24H28BrN3O3/c1-14(17-6-8-20(30-5)9-7-17)28-13-18(10-23(28)29)16(3)31-22-12-19(25)11-21-24(22)15(2)27(4)26-21/h6-9,11-12,14,16,18H,10,13H2,1-5H3/t14-,16+,18+/m0/s1
InChIKeyHORFOZKQSAGVGT-YXJHDRRASA-N
MW486.41 g/mol
LogP5.03
Rot. Bonds6

About (4R)-4-[(1R)-1-(6-bromo-2,3-dimethylindazol-4-yl)oxyethyl]-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one

(4R)-4-[(1R)-1-(6-bromo-2,3-dimethylindazol-4-yl)oxyethyl]-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one (PubChem CID 126664271) has the molecular formula C24H28BrN3O3 and a molecular weight of 486.41 g/mol. Its IUPAC name is (4R)-4-[(1R)-1-(6-bromo-2,3-dimethylindazol-4-yl)oxyethyl]-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(4R)-4-[(1R)-1-(6-bromo-2,3-dimethylindazol-4-yl)oxyethyl]-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one
PubChem CID126664271
Molecular FormulaC24H28BrN3O3
Molecular Weight486.41 g/mol
Exact Mass485.13
IUPAC Name(4R)-4-[(1R)-1-(6-bromo-2,3-dimethylindazol-4-yl)oxyethyl]-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one
SMILESCOc1ccc([C@H](C)N2C[C@H]([C@@H](C)Oc3cc(Br)cc4nn(C)c(C)c34)CC2=O)cc1
InChIInChI=1S/C24H28BrN3O3/c1-14(17-6-8-20(30-5)9-7-17)28-13-18(10-23(28)29)16(3)31-22-12-19(25)11-21-24(22)15(2)27(4)26-21/h6-9,11-12,14,16,18H,10,13H2,1-5H3/t14-,16+,18+/m0/s1
InChIKeyHORFOZKQSAGVGT-YXJHDRRASA-N
XLogP5.03
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.41
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(1R)-1-(6-bromo-2,3-dimethylindazol-4-yl)oxyethyl]-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one?
The IUPAC name of (4R)-4-[(1R)-1-(6-bromo-2,3-dimethylindazol-4-yl)oxyethyl]-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one (CID 126664271) is (4R)-4-[(1R)-1-(6-bromo-2,3-dimethylindazol-4-yl)oxyethyl]-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one.
What is the SMILES notation for (4R)-4-[(1R)-1-(6-bromo-2,3-dimethylindazol-4-yl)oxyethyl]-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one?
The canonical SMILES for (4R)-4-[(1R)-1-(6-bromo-2,3-dimethylindazol-4-yl)oxyethyl]-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one is COc1ccc([C@H](C)N2C[C@H]([C@@H](C)Oc3cc(Br)cc4nn(C)c(C)c34)CC2=O)cc1.
What is the InChIKey of (4R)-4-[(1R)-1-(6-bromo-2,3-dimethylindazol-4-yl)oxyethyl]-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one?
The InChIKey is HORFOZKQSAGVGT-YXJHDRRASA-N. The full InChI is InChI=1S/C24H28BrN3O3/c1-14(17-6-8-20(30-5)9-7-17)28-13-18(10-23(28)29)16(3)31-22-12-19(25)11-21-24(22)15(2)27(4)26-21/h6-9,11-12,14,16,18H,10,13H2,1-5H3/t14-,16+,18+/m0/s1.
What are the key properties of (4R)-4-[(1R)-1-(6-bromo-2,3-dimethylindazol-4-yl)oxyethyl]-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one?
(4R)-4-[(1R)-1-(6-bromo-2,3-dimethylindazol-4-yl)oxyethyl]-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one has a molecular weight of 486.41 g/mol, XLogP of 5.03, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(1R)-1-(6-bromo-2,3-dimethylindazol-4-yl)oxyethyl]-1-[(1S)-1-(4-methoxyphenyl)ethyl]pyrrolidin-2-one is sourced from PubChem (CID 126664271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).