1-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-[2-(4-fluorophenyl)-1H-indol-3-yl]propan-1-one

C29H27FN4O — CID 41014984

About 1-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-[2-(4-fluorophenyl)-1H-indol-3-yl]propan-1-one

1-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-[2-(4-fluorophenyl)-1H-indol-3-yl]propan-1-one (PubChem CID 41014984) has the molecular formula C29H27FN4O and a molecular weight of 466.56 g/mol. Its IUPAC name is 1-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-[2-(4-fluorophenyl)-1H-indol-3-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-[2-(4-fluorophenyl)-1H-indol-3-yl]propan-1-one
• PubChem CID: 41014984
• Molecular Formula: C29H27FN4O
• Molecular Weight: 466.56 g/mol
• Exact Mass: 466.22
• IUPAC Name: 1-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-[2-(4-fluorophenyl)-1H-indol-3-yl]propan-1-one
• SMILES: O=C(CCc1c(-c2ccc(F)cc2)[nH]c2ccccc12)N1CCC[C@H](c2nc3ccccc3[nH]2)C1
• InChI: InChI=1S/C29H27FN4O/c30-21-13-11-19(12-14-21)28-23(22-7-1-2-8-24(22)31-28)15-16-27(35)34-17-5-6-20(18-34)29-32-25-9-3-4-10-26(25)33-29/h1-4,7-14,20,31H,5-6,15-18H2,(H,32,33)/t20-/m0/s1
• InChIKey: YBBZWGCNSCXXOR-FQEVSTJZSA-N
• XLogP: 6.19
• TPSA: 64.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.56
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-[2-(4-fluorophenyl)-1H-indol-3-yl]propan-1-one?

The IUPAC name of 1-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-[2-(4-fluorophenyl)-1H-indol-3-yl]propan-1-one (CID 41014984) is 1-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-[2-(4-fluorophenyl)-1H-indol-3-yl]propan-1-one.

What is the SMILES notation for 1-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-[2-(4-fluorophenyl)-1H-indol-3-yl]propan-1-one?

The canonical SMILES for 1-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-[2-(4-fluorophenyl)-1H-indol-3-yl]propan-1-one is O=C(CCc1c(-c2ccc(F)cc2)[nH]c2ccccc12)N1CCC[C@H](c2nc3ccccc3[nH]2)C1.

What is the InChIKey of 1-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-[2-(4-fluorophenyl)-1H-indol-3-yl]propan-1-one?

The InChIKey is YBBZWGCNSCXXOR-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H27FN4O/c30-21-13-11-19(12-14-21)28-23(22-7-1-2-8-24(22)31-28)15-16-27(35)34-17-5-6-20(18-34)29-32-25-9-3-4-10-26(25)33-29/h1-4,7-14,20,31H,5-6,15-18H2,(H,32,33)/t20-/m0/s1.

What are the key properties of 1-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-[2-(4-fluorophenyl)-1H-indol-3-yl]propan-1-one?

1-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-[2-(4-fluorophenyl)-1H-indol-3-yl]propan-1-one has a molecular weight of 466.56 g/mol, XLogP of 6.19, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-[2-(4-fluorophenyl)-1H-indol-3-yl]propan-1-one is sourced from PubChem (CID 41014984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).