1-[(3R)-3-[5-[(4-chlorophenyl)methyl]-2-pyridinyl]piperidin-1-yl]-2-(1H-indol-3-yl)ethanone

C27H26ClN3O — CID 129455778

About 1-[(3R)-3-[5-[(4-chlorophenyl)methyl]-2-pyridinyl]piperidin-1-yl]-2-(1H-indol-3-yl)ethanone

1-[(3R)-3-[5-[(4-chlorophenyl)methyl]-2-pyridinyl]piperidin-1-yl]-2-(1H-indol-3-yl)ethanone (PubChem CID 129455778) has the molecular formula C27H26ClN3O and a molecular weight of 443.98 g/mol. Its IUPAC name is 1-[(3R)-3-[5-[(4-chlorophenyl)methyl]-2-pyridinyl]piperidin-1-yl]-2-(1H-indol-3-yl)ethanone.

Molecular Properties

• Compound Name: 1-[(3R)-3-[5-[(4-chlorophenyl)methyl]-2-pyridinyl]piperidin-1-yl]-2-(1H-indol-3-yl)ethanone
• PubChem CID: 129455778
• Molecular Formula: C27H26ClN3O
• Molecular Weight: 443.98 g/mol
• Exact Mass: 443.18
• IUPAC Name: 1-[(3R)-3-[5-[(4-chlorophenyl)methyl]-2-pyridinyl]piperidin-1-yl]-2-(1H-indol-3-yl)ethanone
• SMILES: O=C(Cc1c[nH]c2ccccc12)N1CCC[C@@H](c2ccc(Cc3ccc(Cl)cc3)cn2)C1
• InChI: InChI=1S/C27H26ClN3O/c28-23-10-7-19(8-11-23)14-20-9-12-25(29-16-20)21-4-3-13-31(18-21)27(32)15-22-17-30-26-6-2-1-5-24(22)26/h1-2,5-12,16-17,21,30H,3-4,13-15,18H2/t21-/m1/s1
• InChIKey: JLVGBOWJNCLSQS-OAQYLSRUSA-N
• XLogP: 5.76
• TPSA: 48.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.98
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[5-[(4-chlorophenyl)methyl]-2-pyridinyl]piperidin-1-yl]-2-(1H-indol-3-yl)ethanone?

The IUPAC name of 1-[(3R)-3-[5-[(4-chlorophenyl)methyl]-2-pyridinyl]piperidin-1-yl]-2-(1H-indol-3-yl)ethanone (CID 129455778) is 1-[(3R)-3-[5-[(4-chlorophenyl)methyl]-2-pyridinyl]piperidin-1-yl]-2-(1H-indol-3-yl)ethanone.

What is the SMILES notation for 1-[(3R)-3-[5-[(4-chlorophenyl)methyl]-2-pyridinyl]piperidin-1-yl]-2-(1H-indol-3-yl)ethanone?

The canonical SMILES for 1-[(3R)-3-[5-[(4-chlorophenyl)methyl]-2-pyridinyl]piperidin-1-yl]-2-(1H-indol-3-yl)ethanone is O=C(Cc1c[nH]c2ccccc12)N1CCC[C@@H](c2ccc(Cc3ccc(Cl)cc3)cn2)C1.

What is the InChIKey of 1-[(3R)-3-[5-[(4-chlorophenyl)methyl]-2-pyridinyl]piperidin-1-yl]-2-(1H-indol-3-yl)ethanone?

The InChIKey is JLVGBOWJNCLSQS-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H26ClN3O/c28-23-10-7-19(8-11-23)14-20-9-12-25(29-16-20)21-4-3-13-31(18-21)27(32)15-22-17-30-26-6-2-1-5-24(22)26/h1-2,5-12,16-17,21,30H,3-4,13-15,18H2/t21-/m1/s1.

What are the key properties of 1-[(3R)-3-[5-[(4-chlorophenyl)methyl]-2-pyridinyl]piperidin-1-yl]-2-(1H-indol-3-yl)ethanone?

1-[(3R)-3-[5-[(4-chlorophenyl)methyl]-2-pyridinyl]piperidin-1-yl]-2-(1H-indol-3-yl)ethanone has a molecular weight of 443.98 g/mol, XLogP of 5.76, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-3-[5-[(4-chlorophenyl)methyl]-2-pyridinyl]piperidin-1-yl]-2-(1H-indol-3-yl)ethanone is sourced from PubChem (CID 129455778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).