1-[1-[(4-fluorophenyl)methyl]-5-(1-methoxypropa-1,2-dienyl)pyrrolo[2,3-c]pyridin-3-yl]-N,N-dimethylmethanamine

C21H22FN3O — CID 143126174

About 1-[1-[(4-fluorophenyl)methyl]-5-(1-methoxypropa-1,2-dienyl)pyrrolo[2,3-c]pyridin-3-yl]-N,N-dimethylmethanamine

1-[1-[(4-fluorophenyl)methyl]-5-(1-methoxypropa-1,2-dienyl)pyrrolo[2,3-c]pyridin-3-yl]-N,N-dimethylmethanamine (PubChem CID 143126174) has the molecular formula C21H22FN3O and a molecular weight of 351.43 g/mol. Its IUPAC name is 1-[1-[(4-fluorophenyl)methyl]-5-(1-methoxypropa-1,2-dienyl)pyrrolo[2,3-c]pyridin-3-yl]-N,N-dimethylmethanamine.

Molecular Properties

• Compound Name: 1-[1-[(4-fluorophenyl)methyl]-5-(1-methoxypropa-1,2-dienyl)pyrrolo[2,3-c]pyridin-3-yl]-N,N-dimethylmethanamine
• PubChem CID: 143126174
• Molecular Formula: C21H22FN3O
• Molecular Weight: 351.43 g/mol
• Exact Mass: 351.17
• IUPAC Name: 1-[1-[(4-fluorophenyl)methyl]-5-(1-methoxypropa-1,2-dienyl)pyrrolo[2,3-c]pyridin-3-yl]-N,N-dimethylmethanamine
• SMILES: C=C=C(OC)c1cc2c(CN(C)C)cn(Cc3ccc(F)cc3)c2cn1
• InChI: InChI=1S/C21H22FN3O/c1-5-21(26-4)19-10-18-16(13-24(2)3)14-25(20(18)11-23-19)12-15-6-8-17(22)9-7-15/h6-11,14H,1,12-13H2,2-4H3
• InChIKey: BBWANRMAOTYPHS-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 30.29 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	351.43
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-fluorophenyl)methyl]-5-(1-methoxypropa-1,2-dienyl)pyrrolo[2,3-c]pyridin-3-yl]-N,N-dimethylmethanamine?

The IUPAC name of 1-[1-[(4-fluorophenyl)methyl]-5-(1-methoxypropa-1,2-dienyl)pyrrolo[2,3-c]pyridin-3-yl]-N,N-dimethylmethanamine (CID 143126174) is 1-[1-[(4-fluorophenyl)methyl]-5-(1-methoxypropa-1,2-dienyl)pyrrolo[2,3-c]pyridin-3-yl]-N,N-dimethylmethanamine.

What is the SMILES notation for 1-[1-[(4-fluorophenyl)methyl]-5-(1-methoxypropa-1,2-dienyl)pyrrolo[2,3-c]pyridin-3-yl]-N,N-dimethylmethanamine?

The canonical SMILES for 1-[1-[(4-fluorophenyl)methyl]-5-(1-methoxypropa-1,2-dienyl)pyrrolo[2,3-c]pyridin-3-yl]-N,N-dimethylmethanamine is C=C=C(OC)c1cc2c(CN(C)C)cn(Cc3ccc(F)cc3)c2cn1.

What is the InChIKey of 1-[1-[(4-fluorophenyl)methyl]-5-(1-methoxypropa-1,2-dienyl)pyrrolo[2,3-c]pyridin-3-yl]-N,N-dimethylmethanamine?

The InChIKey is BBWANRMAOTYPHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O/c1-5-21(26-4)19-10-18-16(13-24(2)3)14-25(20(18)11-23-19)12-15-6-8-17(22)9-7-15/h6-11,14H,1,12-13H2,2-4H3.

What are the key properties of 1-[1-[(4-fluorophenyl)methyl]-5-(1-methoxypropa-1,2-dienyl)pyrrolo[2,3-c]pyridin-3-yl]-N,N-dimethylmethanamine?

1-[1-[(4-fluorophenyl)methyl]-5-(1-methoxypropa-1,2-dienyl)pyrrolo[2,3-c]pyridin-3-yl]-N,N-dimethylmethanamine has a molecular weight of 351.43 g/mol, XLogP of 4.06, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[(4-fluorophenyl)methyl]-5-(1-methoxypropa-1,2-dienyl)pyrrolo[2,3-c]pyridin-3-yl]-N,N-dimethylmethanamine is sourced from PubChem (CID 143126174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).