2-[1-[1-[(5-bromo-2,3-dihydro-1H-inden-2-yl)methyl]piperidin-4-yl]-6-fluoro-5-methylbenzimidazol-2-yl]propan-2-ol

C26H31BrFN3O — CID 68851057

About 2-[1-[1-[(5-bromo-2,3-dihydro-1H-inden-2-yl)methyl]piperidin-4-yl]-6-fluoro-5-methylbenzimidazol-2-yl]propan-2-ol

2-[1-[1-[(5-bromo-2,3-dihydro-1H-inden-2-yl)methyl]piperidin-4-yl]-6-fluoro-5-methylbenzimidazol-2-yl]propan-2-ol (PubChem CID 68851057) has the molecular formula C26H31BrFN3O and a molecular weight of 500.46 g/mol. Its IUPAC name is 2-[1-[1-[(5-bromo-2,3-dihydro-1H-inden-2-yl)methyl]piperidin-4-yl]-6-fluoro-5-methylbenzimidazol-2-yl]propan-2-ol.

Molecular Properties

• Compound Name: 2-[1-[1-[(5-bromo-2,3-dihydro-1H-inden-2-yl)methyl]piperidin-4-yl]-6-fluoro-5-methylbenzimidazol-2-yl]propan-2-ol
• PubChem CID: 68851057
• Molecular Formula: C26H31BrFN3O
• Molecular Weight: 500.46 g/mol
• Exact Mass: 499.16
• IUPAC Name: 2-[1-[1-[(5-bromo-2,3-dihydro-1H-inden-2-yl)methyl]piperidin-4-yl]-6-fluoro-5-methylbenzimidazol-2-yl]propan-2-ol
• SMILES: Cc1cc2nc(C(C)(C)O)n(C3CCN(CC4Cc5ccc(Br)cc5C4)CC3)c2cc1F
• InChI: InChI=1S/C26H31BrFN3O/c1-16-10-23-24(14-22(16)28)31(25(29-23)26(2,3)32)21-6-8-30(9-7-21)15-17-11-18-4-5-20(27)13-19(18)12-17/h4-5,10,13-14,17,21,32H,6-9,11-12,15H2,1-3H3
• InChIKey: JTJJOXOQHGTQFV-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 41.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.46
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-[(5-bromo-2,3-dihydro-1H-inden-2-yl)methyl]piperidin-4-yl]-6-fluoro-5-methylbenzimidazol-2-yl]propan-2-ol?

The IUPAC name of 2-[1-[1-[(5-bromo-2,3-dihydro-1H-inden-2-yl)methyl]piperidin-4-yl]-6-fluoro-5-methylbenzimidazol-2-yl]propan-2-ol (CID 68851057) is 2-[1-[1-[(5-bromo-2,3-dihydro-1H-inden-2-yl)methyl]piperidin-4-yl]-6-fluoro-5-methylbenzimidazol-2-yl]propan-2-ol.

What is the SMILES notation for 2-[1-[1-[(5-bromo-2,3-dihydro-1H-inden-2-yl)methyl]piperidin-4-yl]-6-fluoro-5-methylbenzimidazol-2-yl]propan-2-ol?

The canonical SMILES for 2-[1-[1-[(5-bromo-2,3-dihydro-1H-inden-2-yl)methyl]piperidin-4-yl]-6-fluoro-5-methylbenzimidazol-2-yl]propan-2-ol is Cc1cc2nc(C(C)(C)O)n(C3CCN(CC4Cc5ccc(Br)cc5C4)CC3)c2cc1F.

What is the InChIKey of 2-[1-[1-[(5-bromo-2,3-dihydro-1H-inden-2-yl)methyl]piperidin-4-yl]-6-fluoro-5-methylbenzimidazol-2-yl]propan-2-ol?

The InChIKey is JTJJOXOQHGTQFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31BrFN3O/c1-16-10-23-24(14-22(16)28)31(25(29-23)26(2,3)32)21-6-8-30(9-7-21)15-17-11-18-4-5-20(27)13-19(18)12-17/h4-5,10,13-14,17,21,32H,6-9,11-12,15H2,1-3H3.

What are the key properties of 2-[1-[1-[(5-bromo-2,3-dihydro-1H-inden-2-yl)methyl]piperidin-4-yl]-6-fluoro-5-methylbenzimidazol-2-yl]propan-2-ol?

2-[1-[1-[(5-bromo-2,3-dihydro-1H-inden-2-yl)methyl]piperidin-4-yl]-6-fluoro-5-methylbenzimidazol-2-yl]propan-2-ol has a molecular weight of 500.46 g/mol, XLogP of 5.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[1-[(5-bromo-2,3-dihydro-1H-inden-2-yl)methyl]piperidin-4-yl]-6-fluoro-5-methylbenzimidazol-2-yl]propan-2-ol is sourced from PubChem (CID 68851057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).