2-[(2S)-pyrrolidin-2-yl]-6-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-1H-benzimidazole

C30H38BN3O2 — CID 90137312

About 2-[(2S)-pyrrolidin-2-yl]-6-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-1H-benzimidazole

2-[(2S)-pyrrolidin-2-yl]-6-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-1H-benzimidazole (PubChem CID 90137312) has the molecular formula C30H38BN3O2 and a molecular weight of 483.47 g/mol. Its IUPAC name is 2-[(2S)-pyrrolidin-2-yl]-6-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-1H-benzimidazole.

Molecular Properties

• Compound Name: 2-[(2S)-pyrrolidin-2-yl]-6-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-1H-benzimidazole
• PubChem CID: 90137312
• Molecular Formula: C30H38BN3O2
• Molecular Weight: 483.47 g/mol
• Exact Mass: 483.31
• IUPAC Name: 2-[(2S)-pyrrolidin-2-yl]-6-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-1H-benzimidazole
• SMILES: CC1(C)OB(c2ccc(-c3ccc4nc([C@@H]5CCCN5)[nH]c4c3)c3c2CC2(CCCC2)C3)OC1(C)C
• InChI: InChI=1S/C30H38BN3O2/c1-28(2)29(3,4)36-31(35-28)23-11-10-20(21-17-30(18-22(21)23)13-5-6-14-30)19-9-12-24-26(16-19)34-27(33-24)25-8-7-15-32-25/h9-12,16,25,32H,5-8,13-15,17-18H2,1-4H3,(H,33,34)/t25-/m0/s1
• InChIKey: MNCJBYWHXLDYRI-VWLOTQADSA-N
• XLogP: 5.61
• TPSA: 59.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.47
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-pyrrolidin-2-yl]-6-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-1H-benzimidazole?

The IUPAC name of 2-[(2S)-pyrrolidin-2-yl]-6-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-1H-benzimidazole (CID 90137312) is 2-[(2S)-pyrrolidin-2-yl]-6-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-1H-benzimidazole.

What is the SMILES notation for 2-[(2S)-pyrrolidin-2-yl]-6-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-1H-benzimidazole?

The canonical SMILES for 2-[(2S)-pyrrolidin-2-yl]-6-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-1H-benzimidazole is CC1(C)OB(c2ccc(-c3ccc4nc([C@@H]5CCCN5)[nH]c4c3)c3c2CC2(CCCC2)C3)OC1(C)C.

What is the InChIKey of 2-[(2S)-pyrrolidin-2-yl]-6-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-1H-benzimidazole?

The InChIKey is MNCJBYWHXLDYRI-VWLOTQADSA-N. The full InChI is InChI=1S/C30H38BN3O2/c1-28(2)29(3,4)36-31(35-28)23-11-10-20(21-17-30(18-22(21)23)13-5-6-14-30)19-9-12-24-26(16-19)34-27(33-24)25-8-7-15-32-25/h9-12,16,25,32H,5-8,13-15,17-18H2,1-4H3,(H,33,34)/t25-/m0/s1.

What are the key properties of 2-[(2S)-pyrrolidin-2-yl]-6-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-1H-benzimidazole?

2-[(2S)-pyrrolidin-2-yl]-6-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-1H-benzimidazole has a molecular weight of 483.47 g/mol, XLogP of 5.61, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-pyrrolidin-2-yl]-6-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-1H-benzimidazole is sourced from PubChem (CID 90137312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).