(2S)-2-[[[2-[[[(2S)-1-benzylpyrrolidin-2-yl]-oxidomethylidene]amino]phenyl]-phenylmethylidene]amino]-2-[(1R)-6-bromo-2,3-dihydro-1H-inden-1-yl]acetate;nickel(2+)

C36H32BrN3NiO3 — CID 175741931

About (2S)-2-[[[2-[[[(2S)-1-benzylpyrrolidin-2-yl]-oxidomethylidene]amino]phenyl]-phenylmethylidene]amino]-2-[(1R)-6-bromo-2,3-dihydro-1H-inden-1-yl]acetate;nickel(2+)

(2S)-2-[[[2-[[[(2S)-1-benzylpyrrolidin-2-yl]-oxidomethylidene]amino]phenyl]-phenylmethylidene]amino]-2-[(1R)-6-bromo-2,3-dihydro-1H-inden-1-yl]acetate;nickel(2+) (PubChem CID 175741931) has the molecular formula C36H32BrN3NiO3 and a molecular weight of 693.27 g/mol. Its IUPAC name is (2S)-2-[[[2-[[[(2S)-1-benzylpyrrolidin-2-yl]-oxidomethylidene]amino]phenyl]-phenylmethylidene]amino]-2-[(1R)-6-bromo-2,3-dihydro-1H-inden-1-yl]acetate;nickel(2+).

Molecular Properties

• Compound Name: (2S)-2-[[[2-[[[(2S)-1-benzylpyrrolidin-2-yl]-oxidomethylidene]amino]phenyl]-phenylmethylidene]amino]-2-[(1R)-6-bromo-2,3-dihydro-1H-inden-1-yl]acetate;nickel(2+)
• PubChem CID: 175741931
• Molecular Formula: C36H32BrN3NiO3
• Molecular Weight: 693.27 g/mol
• Exact Mass: 691.10
• IUPAC Name: (2S)-2-[[[2-[[[(2S)-1-benzylpyrrolidin-2-yl]-oxidomethylidene]amino]phenyl]-phenylmethylidene]amino]-2-[(1R)-6-bromo-2,3-dihydro-1H-inden-1-yl]acetate;nickel(2+)
• SMILES: O=C([O-])[C@@H](/N=C(\c1ccccc1)c1ccccc1/N=C(\[O-])[C@@H]1CCCN1Cc1ccccc1)[C@@H]1CCc2ccc(Br)cc21.[Ni+2]
• InChI: InChI=1S/C36H34BrN3O3.Ni/c37-27-19-17-25-18-20-28(30(25)22-27)34(36(42)43)39-33(26-12-5-2-6-13-26)29-14-7-8-15-31(29)38-35(41)32-16-9-21-40(32)23-24-10-3-1-4-11-24;/h1-8,10-15,17,19,22,28,32,34H,9,16,18,20-21,23H2,(H,38,41)(H,42,43);/q;+2/p-2/b39-33+;/t28-,32+,34+;/m1./s1
• InChIKey: SYRKNSHXIPRAHM-BLGZRGILSA-L
• XLogP: 5.19
• TPSA: 91.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.27
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[[2-[[[(2S)-1-benzylpyrrolidin-2-yl]-oxidomethylidene]amino]phenyl]-phenylmethylidene]amino]-2-[(1R)-6-bromo-2,3-dihydro-1H-inden-1-yl]acetate;nickel(2+)?

The IUPAC name of (2S)-2-[[[2-[[[(2S)-1-benzylpyrrolidin-2-yl]-oxidomethylidene]amino]phenyl]-phenylmethylidene]amino]-2-[(1R)-6-bromo-2,3-dihydro-1H-inden-1-yl]acetate;nickel(2+) (CID 175741931) is (2S)-2-[[[2-[[[(2S)-1-benzylpyrrolidin-2-yl]-oxidomethylidene]amino]phenyl]-phenylmethylidene]amino]-2-[(1R)-6-bromo-2,3-dihydro-1H-inden-1-yl]acetate;nickel(2+).

What is the SMILES notation for (2S)-2-[[[2-[[[(2S)-1-benzylpyrrolidin-2-yl]-oxidomethylidene]amino]phenyl]-phenylmethylidene]amino]-2-[(1R)-6-bromo-2,3-dihydro-1H-inden-1-yl]acetate;nickel(2+)?

The canonical SMILES for (2S)-2-[[[2-[[[(2S)-1-benzylpyrrolidin-2-yl]-oxidomethylidene]amino]phenyl]-phenylmethylidene]amino]-2-[(1R)-6-bromo-2,3-dihydro-1H-inden-1-yl]acetate;nickel(2+) is O=C([O-])[C@@H](/N=C(\c1ccccc1)c1ccccc1/N=C(\[O-])[C@@H]1CCCN1Cc1ccccc1)[C@@H]1CCc2ccc(Br)cc21.[Ni+2].

What is the InChIKey of (2S)-2-[[[2-[[[(2S)-1-benzylpyrrolidin-2-yl]-oxidomethylidene]amino]phenyl]-phenylmethylidene]amino]-2-[(1R)-6-bromo-2,3-dihydro-1H-inden-1-yl]acetate;nickel(2+)?

The InChIKey is SYRKNSHXIPRAHM-BLGZRGILSA-L. The full InChI is InChI=1S/C36H34BrN3O3.Ni/c37-27-19-17-25-18-20-28(30(25)22-27)34(36(42)43)39-33(26-12-5-2-6-13-26)29-14-7-8-15-31(29)38-35(41)32-16-9-21-40(32)23-24-10-3-1-4-11-24;/h1-8,10-15,17,19,22,28,32,34H,9,16,18,20-21,23H2,(H,38,41)(H,42,43);/q;+2/p-2/b39-33+;/t28-,32+,34+;/m1./s1.

What are the key properties of (2S)-2-[[[2-[[[(2S)-1-benzylpyrrolidin-2-yl]-oxidomethylidene]amino]phenyl]-phenylmethylidene]amino]-2-[(1R)-6-bromo-2,3-dihydro-1H-inden-1-yl]acetate;nickel(2+)?

(2S)-2-[[[2-[[[(2S)-1-benzylpyrrolidin-2-yl]-oxidomethylidene]amino]phenyl]-phenylmethylidene]amino]-2-[(1R)-6-bromo-2,3-dihydro-1H-inden-1-yl]acetate;nickel(2+) has a molecular weight of 693.27 g/mol, XLogP of 5.19, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[[2-[[[(2S)-1-benzylpyrrolidin-2-yl]-oxidomethylidene]amino]phenyl]-phenylmethylidene]amino]-2-[(1R)-6-bromo-2,3-dihydro-1H-inden-1-yl]acetate;nickel(2+) is sourced from PubChem (CID 175741931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).