3-[4-[5-[1-[2-(dimethylamino)ethyl]indol-2-yl]-3-pyridinyl]phenoxy]-N,N-dimethylpropan-1-amine

C28H34N4O — CID 44585338

About 3-[4-[5-[1-[2-(dimethylamino)ethyl]indol-2-yl]-3-pyridinyl]phenoxy]-N,N-dimethylpropan-1-amine

3-[4-[5-[1-[2-(dimethylamino)ethyl]indol-2-yl]-3-pyridinyl]phenoxy]-N,N-dimethylpropan-1-amine (PubChem CID 44585338) has the molecular formula C28H34N4O and a molecular weight of 442.61 g/mol. Its IUPAC name is 3-[4-[5-[1-[2-(dimethylamino)ethyl]indol-2-yl]-3-pyridinyl]phenoxy]-N,N-dimethylpropan-1-amine.

Molecular Properties

• Compound Name: 3-[4-[5-[1-[2-(dimethylamino)ethyl]indol-2-yl]-3-pyridinyl]phenoxy]-N,N-dimethylpropan-1-amine
• PubChem CID: 44585338
• Molecular Formula: C28H34N4O
• Molecular Weight: 442.61 g/mol
• Exact Mass: 442.27
• IUPAC Name: 3-[4-[5-[1-[2-(dimethylamino)ethyl]indol-2-yl]-3-pyridinyl]phenoxy]-N,N-dimethylpropan-1-amine
• SMILES: CN(C)CCCOc1ccc(-c2cncc(-c3cc4ccccc4n3CCN(C)C)c2)cc1
• InChI: InChI=1S/C28H34N4O/c1-30(2)14-7-17-33-26-12-10-22(11-13-26)24-18-25(21-29-20-24)28-19-23-8-5-6-9-27(23)32(28)16-15-31(3)4/h5-6,8-13,18-21H,7,14-17H2,1-4H3
• InChIKey: PDSAXPZYQIRLDK-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 33.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.61
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-[1-[2-(dimethylamino)ethyl]indol-2-yl]-3-pyridinyl]phenoxy]-N,N-dimethylpropan-1-amine?

The IUPAC name of 3-[4-[5-[1-[2-(dimethylamino)ethyl]indol-2-yl]-3-pyridinyl]phenoxy]-N,N-dimethylpropan-1-amine (CID 44585338) is 3-[4-[5-[1-[2-(dimethylamino)ethyl]indol-2-yl]-3-pyridinyl]phenoxy]-N,N-dimethylpropan-1-amine.

What is the SMILES notation for 3-[4-[5-[1-[2-(dimethylamino)ethyl]indol-2-yl]-3-pyridinyl]phenoxy]-N,N-dimethylpropan-1-amine?

The canonical SMILES for 3-[4-[5-[1-[2-(dimethylamino)ethyl]indol-2-yl]-3-pyridinyl]phenoxy]-N,N-dimethylpropan-1-amine is CN(C)CCCOc1ccc(-c2cncc(-c3cc4ccccc4n3CCN(C)C)c2)cc1.

What is the InChIKey of 3-[4-[5-[1-[2-(dimethylamino)ethyl]indol-2-yl]-3-pyridinyl]phenoxy]-N,N-dimethylpropan-1-amine?

The InChIKey is PDSAXPZYQIRLDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O/c1-30(2)14-7-17-33-26-12-10-22(11-13-26)24-18-25(21-29-20-24)28-19-23-8-5-6-9-27(23)32(28)16-15-31(3)4/h5-6,8-13,18-21H,7,14-17H2,1-4H3.

What are the key properties of 3-[4-[5-[1-[2-(dimethylamino)ethyl]indol-2-yl]-3-pyridinyl]phenoxy]-N,N-dimethylpropan-1-amine?

3-[4-[5-[1-[2-(dimethylamino)ethyl]indol-2-yl]-3-pyridinyl]phenoxy]-N,N-dimethylpropan-1-amine has a molecular weight of 442.61 g/mol, XLogP of 5.26, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[5-[1-[2-(dimethylamino)ethyl]indol-2-yl]-3-pyridinyl]phenoxy]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 44585338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).