(3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methyl 1-(3-bromophenyl)-4-chloroindazole-3-carboxylate;methyl 4-chloro-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]indazole-3-carboxylate

C44H37BrCl2N6O8 — CID 157255223

About (3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methyl 1-(3-bromophenyl)-4-chloroindazole-3-carboxylate;methyl 4-chloro-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]indazole-3-carboxylate

(3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methyl 1-(3-bromophenyl)-4-chloroindazole-3-carboxylate;methyl 4-chloro-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]indazole-3-carboxylate (PubChem CID 157255223) has the molecular formula C44H37BrCl2N6O8 and a molecular weight of 928.62 g/mol. Its IUPAC name is (3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methyl 1-(3-bromophenyl)-4-chloroindazole-3-carboxylate;methyl 4-chloro-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]indazole-3-carboxylate.

Molecular Properties

• Compound Name: (3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methyl 1-(3-bromophenyl)-4-chloroindazole-3-carboxylate;methyl 4-chloro-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]indazole-3-carboxylate
• PubChem CID: 157255223
• Molecular Formula: C44H37BrCl2N6O8
• Molecular Weight: 928.62 g/mol
• Exact Mass: 926.12
• IUPAC Name: (3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methyl 1-(3-bromophenyl)-4-chloroindazole-3-carboxylate;methyl 4-chloro-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]indazole-3-carboxylate
• SMILES: C#C[C@]1(O)CCN(C)C1=O.COC(=O)c1nn(-c2cccc(Br)c2)c2cccc(Cl)c12.COC(=O)c1nn(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)c2cccc(Cl)c12
• InChI: InChI=1S/C22H18ClN3O4.C15H10BrClN2O2.C7H9NO2/c1-25-12-11-22(29,21(25)28)10-9-14-5-3-6-15(13-14)26-17-8-4-7-16(23)18(17)19(24-26)20(27)30-2;1-21-15(20)14-13-11(17)6-3-7-12(13)19(18-14)10-5-2-4-9(16)8-10;1-3-7(10)4-5-8(2)6(7)9/h3-8,13,29H,11-12H2,1-2H3;2-8H,1H3;1,10H,4-5H2,2H3/t22-;;7-/m0.0/s1
• InChIKey: AWURFPJEEKZHSY-CVMJYUMTSA-N
• XLogP: 5.85
• TPSA: 169.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	928.62
LogP ≤ 5	5.85
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 (3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methyl 1-(3-bromophenyl)-4-chloroindazole-3-carboxylate;methyl 4-chloro-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]indazole-3-carboxylate?

The IUPAC name of (3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methyl 1-(3-bromophenyl)-4-chloroindazole-3-carboxylate;methyl 4-chloro-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]indazole-3-carboxylate (CID 157255223) is (3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methyl 1-(3-bromophenyl)-4-chloroindazole-3-carboxylate;methyl 4-chloro-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]indazole-3-carboxylate.

What is the SMILES notation for (3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methyl 1-(3-bromophenyl)-4-chloroindazole-3-carboxylate;methyl 4-chloro-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]indazole-3-carboxylate?

The canonical SMILES for (3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methyl 1-(3-bromophenyl)-4-chloroindazole-3-carboxylate;methyl 4-chloro-1-[3-[2-[(3R)-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)c2cccc(Cl)c12.COC(=O)c1nn(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)c2cccc(Cl)c12.

What is the InChIKey of (3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methyl 1-(3-bromophenyl)-4-chloroindazole-3-carboxylate;methyl 4-chloro-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]indazole-3-carboxylate?

The InChIKey is AWURFPJEEKZHSY-CVMJYUMTSA-N. The full InChI is InChI=1S/C22H18ClN3O4.C15H10BrClN2O2.C7H9NO2/c1-25-12-11-22(29,21(25)28)10-9-14-5-3-6-15(13-14)26-17-8-4-7-16(23)18(17)19(24-26)20(27)30-2;1-21-15(20)14-13-11(17)6-3-7-12(13)19(18-14)10-5-2-4-9(16)8-10;1-3-7(10)4-5-8(2)6(7)9/h3-8,13,29H,11-12H2,1-2H3;2-8H,1H3;1,10H,4-5H2,2H3/t22-;;7-/m0.0/s1.

What are the key properties of (3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methyl 1-(3-bromophenyl)-4-chloroindazole-3-carboxylate;methyl 4-chloro-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]indazole-3-carboxylate?

(3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methyl 1-(3-bromophenyl)-4-chloroindazole-3-carboxylate;methyl 4-chloro-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]indazole-3-carboxylate has a molecular weight of 928.62 g/mol, XLogP of 5.85, 4 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methyl 1-(3-bromophenyl)-4-chloroindazole-3-carboxylate;methyl 4-chloro-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]indazole-3-carboxylate is sourced from PubChem (CID 157255223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).