(3S)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methane;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

C45H43BrN6O8 — CID 158556919

About (3S)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methane;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;methane;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 158556919) has the molecular formula C45H43BrN6O8 and a molecular weight of 875.78 g/mol. Its IUPAC name is (3S)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methane;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;methane;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: 158556919
• Molecular Formula: C45H43BrN6O8
• Molecular Weight: 875.78 g/mol
• Exact Mass: 874.23
• IUPAC Name: (3S)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methane;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
• SMILES: C.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
• InChI: InChI=1S/C22H19N3O4.C15H11BrN2O2.C7H9NO2.CH4/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;1H4/t22-;;7-;/m1.1./s1
• InChIKey: HQKHJKQOQRZXGS-YOKJTBMGSA-N
• XLogP: 5.18
• TPSA: 169.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	875.78
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methane;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;methane;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 158556919) is (3S)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methane;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;methane;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;methane;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[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;methane;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 HQKHJKQOQRZXGS-YOKJTBMGSA-N. The full InChI is InChI=1S/C22H19N3O4.C15H11BrN2O2.C7H9NO2.CH4/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;1H4/t22-;;7-;/m1.1./s1.

What are the key properties of (3S)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methane;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;methane;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 875.78 g/mol, XLogP of 5.18, 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;methane;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 158556919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).