6-[4-(7-chloro-1H-indol-3-yl)piperidin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)hexan-1-one

C28H34ClN3O — CID 22484021

About 6-[4-(7-chloro-1H-indol-3-yl)piperidin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)hexan-1-one

6-[4-(7-chloro-1H-indol-3-yl)piperidin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)hexan-1-one (PubChem CID 22484021) has the molecular formula C28H34ClN3O and a molecular weight of 464.05 g/mol. Its IUPAC name is 6-[4-(7-chloro-1H-indol-3-yl)piperidin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)hexan-1-one.

Molecular Properties

• Compound Name: 6-[4-(7-chloro-1H-indol-3-yl)piperidin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)hexan-1-one
• PubChem CID: 22484021
• Molecular Formula: C28H34ClN3O
• Molecular Weight: 464.05 g/mol
• Exact Mass: 463.24
• IUPAC Name: 6-[4-(7-chloro-1H-indol-3-yl)piperidin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)hexan-1-one
• SMILES: O=C(CCCCCN1CCC(c2c[nH]c3c(Cl)cccc23)CC1)N1CCc2ccccc2C1
• InChI: InChI=1S/C28H34ClN3O/c29-26-10-6-9-24-25(19-30-28(24)26)22-12-16-31(17-13-22)15-5-1-2-11-27(33)32-18-14-21-7-3-4-8-23(21)20-32/h3-4,6-10,19,22,30H,1-2,5,11-18,20H2
• InChIKey: IQYUCUOHMQQYTE-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 39.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.05
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[4-(7-chloro-1H-indol-3-yl)piperidin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)hexan-1-one?

The IUPAC name of 6-[4-(7-chloro-1H-indol-3-yl)piperidin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)hexan-1-one (CID 22484021) is 6-[4-(7-chloro-1H-indol-3-yl)piperidin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)hexan-1-one.

What is the SMILES notation for 6-[4-(7-chloro-1H-indol-3-yl)piperidin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)hexan-1-one?

The canonical SMILES for 6-[4-(7-chloro-1H-indol-3-yl)piperidin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)hexan-1-one is O=C(CCCCCN1CCC(c2c[nH]c3c(Cl)cccc23)CC1)N1CCc2ccccc2C1.

What is the InChIKey of 6-[4-(7-chloro-1H-indol-3-yl)piperidin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)hexan-1-one?

The InChIKey is IQYUCUOHMQQYTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34ClN3O/c29-26-10-6-9-24-25(19-30-28(24)26)22-12-16-31(17-13-22)15-5-1-2-11-27(33)32-18-14-21-7-3-4-8-23(21)20-32/h3-4,6-10,19,22,30H,1-2,5,11-18,20H2.

What are the key properties of 6-[4-(7-chloro-1H-indol-3-yl)piperidin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)hexan-1-one?

6-[4-(7-chloro-1H-indol-3-yl)piperidin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)hexan-1-one has a molecular weight of 464.05 g/mol, XLogP of 6.15, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-(7-chloro-1H-indol-3-yl)piperidin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)hexan-1-one is sourced from PubChem (CID 22484021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).