(3S)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methyl 1-(3-bromophenyl)indazole-3-carboxylate;methyl 1-[3-[2-[(3S)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]indazole-3-carboxylate

C44H39BrN6O8 — CID 158101496

IUPAC(3S)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methyl 1-(3-bromophenyl)indazole-3-carboxylate;methyl 1-[3-[2-[(3S)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]indazole-3-carboxylate
SMILESC#C[C@@]1(O)CCN(C)C1=O.COC(=O)c1nn(-c2cccc(Br)c2)c2ccccc12.COC(=O)c1nn(-c2cccc(C#C[C@@]3(O)CCN(C)C3=O)c2)c2ccccc12
InChIInChI=1S/C22H19N3O4.C15H11BrN2O2.C7H9NO2/c1-24-13-12-22(28,21(24)27)11-10-15-6-5-7-16(14-15)25-18-9-4-3-8-17(18)19(23-25)20(26)29-2;1-20-15(19)14-12-7-2-3-8-13(12)18(17-14)11-6-4-5-10(16)9-11;1-3-7(10)4-5-8(2)6(7)9/h3-9,14,28H,12-13H2,1-2H3;2-9H,1H3;1,10H,4-5H2,2H3/t22-;;7-/m1.1/s1
InChIKeyFPHUOORKIVAUIL-PIXJGLQESA-N
MW859.73 g/mol
LogP4.54
Rot. Bonds4

About (3S)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methyl 1-(3-bromophenyl)indazole-3-carboxylate;methyl 1-[3-[2-[(3S)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]indazole-3-carboxylate

(3S)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methyl 1-(3-bromophenyl)indazole-3-carboxylate;methyl 1-[3-[2-[(3S)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]indazole-3-carboxylate (PubChem CID 158101496) has the molecular formula C44H39BrN6O8 and a molecular weight of 859.73 g/mol. Its IUPAC name is (3S)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methyl 1-(3-bromophenyl)indazole-3-carboxylate;methyl 1-[3-[2-[(3S)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]indazole-3-carboxylate.

Molecular Properties

Compound Name(3S)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methyl 1-(3-bromophenyl)indazole-3-carboxylate;methyl 1-[3-[2-[(3S)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]indazole-3-carboxylate
PubChem CID158101496
Molecular FormulaC44H39BrN6O8
Molecular Weight859.73 g/mol
Exact Mass858.20
IUPAC Name(3S)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methyl 1-(3-bromophenyl)indazole-3-carboxylate;methyl 1-[3-[2-[(3S)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]indazole-3-carboxylate
SMILESC#C[C@@]1(O)CCN(C)C1=O.COC(=O)c1nn(-c2cccc(Br)c2)c2ccccc12.COC(=O)c1nn(-c2cccc(C#C[C@@]3(O)CCN(C)C3=O)c2)c2ccccc12
InChIInChI=1S/C22H19N3O4.C15H11BrN2O2.C7H9NO2/c1-24-13-12-22(28,21(24)27)11-10-15-6-5-7-16(14-15)25-18-9-4-3-8-17(18)19(23-25)20(26)29-2;1-20-15(19)14-12-7-2-3-8-13(12)18(17-14)11-6-4-5-10(16)9-11;1-3-7(10)4-5-8(2)6(7)9/h3-9,14,28H,12-13H2,1-2H3;2-9H,1H3;1,10H,4-5H2,2H3/t22-;;7-/m1.1/s1
InChIKeyFPHUOORKIVAUIL-PIXJGLQESA-N
XLogP4.54
TPSA169.32 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500859.73
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (3S)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methyl 1-(3-bromophenyl)indazole-3-carboxylate;methyl 1-[3-[2-[(3S)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]indazole-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methyl 1-(3-bromophenyl)indazole-3-carboxylate;methyl 1-[3-[2-[(3S)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]indazole-3-carboxylate?
The IUPAC name of (3S)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methyl 1-(3-bromophenyl)indazole-3-carboxylate;methyl 1-[3-[2-[(3S)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]indazole-3-carboxylate (CID 158101496) is (3S)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methyl 1-(3-bromophenyl)indazole-3-carboxylate;methyl 1-[3-[2-[(3S)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]indazole-3-carboxylate.
What is the SMILES notation for (3S)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methyl 1-(3-bromophenyl)indazole-3-carboxylate;methyl 1-[3-[2-[(3S)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]indazole-3-carboxylate?
The canonical SMILES for (3S)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methyl 1-(3-bromophenyl)indazole-3-carboxylate;methyl 1-[3-[2-[(3S)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]indazole-3-carboxylate is C#C[C@@]1(O)CCN(C)C1=O.COC(=O)c1nn(-c2cccc(Br)c2)c2ccccc12.COC(=O)c1nn(-c2cccc(C#C[C@@]3(O)CCN(C)C3=O)c2)c2ccccc12.
What is the InChIKey of (3S)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methyl 1-(3-bromophenyl)indazole-3-carboxylate;methyl 1-[3-[2-[(3S)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]indazole-3-carboxylate?
The InChIKey is FPHUOORKIVAUIL-PIXJGLQESA-N. The full InChI is InChI=1S/C22H19N3O4.C15H11BrN2O2.C7H9NO2/c1-24-13-12-22(28,21(24)27)11-10-15-6-5-7-16(14-15)25-18-9-4-3-8-17(18)19(23-25)20(26)29-2;1-20-15(19)14-12-7-2-3-8-13(12)18(17-14)11-6-4-5-10(16)9-11;1-3-7(10)4-5-8(2)6(7)9/h3-9,14,28H,12-13H2,1-2H3;2-9H,1H3;1,10H,4-5H2,2H3/t22-;;7-/m1.1/s1.
What are the key properties of (3S)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methyl 1-(3-bromophenyl)indazole-3-carboxylate;methyl 1-[3-[2-[(3S)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]indazole-3-carboxylate?
(3S)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methyl 1-(3-bromophenyl)indazole-3-carboxylate;methyl 1-[3-[2-[(3S)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]indazole-3-carboxylate has a molecular weight of 859.73 g/mol, XLogP of 4.54, 4 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methyl 1-(3-bromophenyl)indazole-3-carboxylate;methyl 1-[3-[2-[(3S)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]indazole-3-carboxylate is sourced from PubChem (CID 158101496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).