acetylene;5-[(2E,4E)-5-(dimethylamino)hepta-2,4,6-trien-3-yl]-3-[[4-(3-fluorophenyl)-1H-indol-2-yl]methyl]-N-methylpyridin-2-amine

C32H33FN4 — CID 145245539

About acetylene;5-[(2E,4E)-5-(dimethylamino)hepta-2,4,6-trien-3-yl]-3-[[4-(3-fluorophenyl)-1H-indol-2-yl]methyl]-N-methylpyridin-2-amine

acetylene;5-[(2E,4E)-5-(dimethylamino)hepta-2,4,6-trien-3-yl]-3-[[4-(3-fluorophenyl)-1H-indol-2-yl]methyl]-N-methylpyridin-2-amine (PubChem CID 145245539) has the molecular formula C32H33FN4 and a molecular weight of 492.64 g/mol. Its IUPAC name is acetylene;5-[(2E,4E)-5-(dimethylamino)hepta-2,4,6-trien-3-yl]-3-[[4-(3-fluorophenyl)-1H-indol-2-yl]methyl]-N-methylpyridin-2-amine.

Molecular Properties

• Compound Name: acetylene;5-[(2E,4E)-5-(dimethylamino)hepta-2,4,6-trien-3-yl]-3-[[4-(3-fluorophenyl)-1H-indol-2-yl]methyl]-N-methylpyridin-2-amine
• PubChem CID: 145245539
• Molecular Formula: C32H33FN4
• Molecular Weight: 492.64 g/mol
• Exact Mass: 492.27
• IUPAC Name: acetylene;5-[(2E,4E)-5-(dimethylamino)hepta-2,4,6-trien-3-yl]-3-[[4-(3-fluorophenyl)-1H-indol-2-yl]methyl]-N-methylpyridin-2-amine
• SMILES: C#C.C=C/C(=C\C(=C/C)c1cnc(NC)c(Cc2cc3c(-c4cccc(F)c4)cccc3[nH]2)c1)N(C)C
• InChI: InChI=1S/C30H31FN4.C2H2/c1-6-20(17-26(7-2)35(4)5)23-14-22(30(32-3)33-19-23)16-25-18-28-27(12-9-13-29(28)34-25)21-10-8-11-24(31)15-21;1-2/h6-15,17-19,34H,2,16H2,1,3-5H3,(H,32,33);1-2H/b20-6+,26-17+
• InChIKey: YBEIOKOXCMXOMI-NPTVRYRMSA-N
• XLogP: 7.29
• TPSA: 43.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.64
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetylene;5-[(2E,4E)-5-(dimethylamino)hepta-2,4,6-trien-3-yl]-3-[[4-(3-fluorophenyl)-1H-indol-2-yl]methyl]-N-methylpyridin-2-amine?

The IUPAC name of acetylene;5-[(2E,4E)-5-(dimethylamino)hepta-2,4,6-trien-3-yl]-3-[[4-(3-fluorophenyl)-1H-indol-2-yl]methyl]-N-methylpyridin-2-amine (CID 145245539) is acetylene;5-[(2E,4E)-5-(dimethylamino)hepta-2,4,6-trien-3-yl]-3-[[4-(3-fluorophenyl)-1H-indol-2-yl]methyl]-N-methylpyridin-2-amine.

What is the SMILES notation for acetylene;5-[(2E,4E)-5-(dimethylamino)hepta-2,4,6-trien-3-yl]-3-[[4-(3-fluorophenyl)-1H-indol-2-yl]methyl]-N-methylpyridin-2-amine?

The canonical SMILES for acetylene;5-[(2E,4E)-5-(dimethylamino)hepta-2,4,6-trien-3-yl]-3-[[4-(3-fluorophenyl)-1H-indol-2-yl]methyl]-N-methylpyridin-2-amine is C#C.C=C/C(=C\C(=C/C)c1cnc(NC)c(Cc2cc3c(-c4cccc(F)c4)cccc3[nH]2)c1)N(C)C.

What is the InChIKey of acetylene;5-[(2E,4E)-5-(dimethylamino)hepta-2,4,6-trien-3-yl]-3-[[4-(3-fluorophenyl)-1H-indol-2-yl]methyl]-N-methylpyridin-2-amine?

The InChIKey is YBEIOKOXCMXOMI-NPTVRYRMSA-N. The full InChI is InChI=1S/C30H31FN4.C2H2/c1-6-20(17-26(7-2)35(4)5)23-14-22(30(32-3)33-19-23)16-25-18-28-27(12-9-13-29(28)34-25)21-10-8-11-24(31)15-21;1-2/h6-15,17-19,34H,2,16H2,1,3-5H3,(H,32,33);1-2H/b20-6+,26-17+;.

What are the key properties of acetylene;5-[(2E,4E)-5-(dimethylamino)hepta-2,4,6-trien-3-yl]-3-[[4-(3-fluorophenyl)-1H-indol-2-yl]methyl]-N-methylpyridin-2-amine?

acetylene;5-[(2E,4E)-5-(dimethylamino)hepta-2,4,6-trien-3-yl]-3-[[4-(3-fluorophenyl)-1H-indol-2-yl]methyl]-N-methylpyridin-2-amine has a molecular weight of 492.64 g/mol, XLogP of 7.29, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for acetylene;5-[(2E,4E)-5-(dimethylamino)hepta-2,4,6-trien-3-yl]-3-[[4-(3-fluorophenyl)-1H-indol-2-yl]methyl]-N-methylpyridin-2-amine is sourced from PubChem (CID 145245539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).