2-[3-[2-(4-aminobutyl)-5-chloro-6-fluoro-2-phenyl-1,3-dihydroindol-4-yl]-2-fluoro-4-methylphenoxy]ethanol;ethenamine

C29H34ClF2N3O2 — CID 156855994

About 2-[3-[2-(4-aminobutyl)-5-chloro-6-fluoro-2-phenyl-1,3-dihydroindol-4-yl]-2-fluoro-4-methylphenoxy]ethanol;ethenamine

2-[3-[2-(4-aminobutyl)-5-chloro-6-fluoro-2-phenyl-1,3-dihydroindol-4-yl]-2-fluoro-4-methylphenoxy]ethanol;ethenamine (PubChem CID 156855994) has the molecular formula C29H34ClF2N3O2 and a molecular weight of 530.06 g/mol. Its IUPAC name is 2-[3-[2-(4-aminobutyl)-5-chloro-6-fluoro-2-phenyl-1,3-dihydroindol-4-yl]-2-fluoro-4-methylphenoxy]ethanol;ethenamine.

Molecular Properties

• Compound Name: 2-[3-[2-(4-aminobutyl)-5-chloro-6-fluoro-2-phenyl-1,3-dihydroindol-4-yl]-2-fluoro-4-methylphenoxy]ethanol;ethenamine
• PubChem CID: 156855994
• Molecular Formula: C29H34ClF2N3O2
• Molecular Weight: 530.06 g/mol
• Exact Mass: 529.23
• IUPAC Name: 2-[3-[2-(4-aminobutyl)-5-chloro-6-fluoro-2-phenyl-1,3-dihydroindol-4-yl]-2-fluoro-4-methylphenoxy]ethanol;ethenamine
• SMILES: C=CN.Cc1ccc(OCCO)c(F)c1-c1c(Cl)c(F)cc2c1CC(CCCCN)(c1ccccc1)N2
• InChI: InChI=1S/C27H29ClF2N2O2.C2H5N/c1-17-9-10-22(34-14-13-33)26(30)23(17)24-19-16-27(11-5-6-12-31,18-7-3-2-4-8-18)32-21(19)15-20(29)25(24)28;1-2-3/h2-4,7-10,15,32-33H,5-6,11-14,16,31H2,1H3;2H,1,3H2
• InChIKey: WIVGYVWIEXDWGP-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 93.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.06
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	4
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 2-[3-[2-(4-aminobutyl)-5-chloro-6-fluoro-2-phenyl-1,3-dihydroindol-4-yl]-2-fluoro-4-methylphenoxy]ethanol;ethenamine?

The IUPAC name of 2-[3-[2-(4-aminobutyl)-5-chloro-6-fluoro-2-phenyl-1,3-dihydroindol-4-yl]-2-fluoro-4-methylphenoxy]ethanol;ethenamine (CID 156855994) is 2-[3-[2-(4-aminobutyl)-5-chloro-6-fluoro-2-phenyl-1,3-dihydroindol-4-yl]-2-fluoro-4-methylphenoxy]ethanol;ethenamine.

What is the SMILES notation for 2-[3-[2-(4-aminobutyl)-5-chloro-6-fluoro-2-phenyl-1,3-dihydroindol-4-yl]-2-fluoro-4-methylphenoxy]ethanol;ethenamine?

The canonical SMILES for 2-[3-[2-(4-aminobutyl)-5-chloro-6-fluoro-2-phenyl-1,3-dihydroindol-4-yl]-2-fluoro-4-methylphenoxy]ethanol;ethenamine is C=CN.Cc1ccc(OCCO)c(F)c1-c1c(Cl)c(F)cc2c1CC(CCCCN)(c1ccccc1)N2.

What is the InChIKey of 2-[3-[2-(4-aminobutyl)-5-chloro-6-fluoro-2-phenyl-1,3-dihydroindol-4-yl]-2-fluoro-4-methylphenoxy]ethanol;ethenamine?

The InChIKey is WIVGYVWIEXDWGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClF2N2O2.C2H5N/c1-17-9-10-22(34-14-13-33)26(30)23(17)24-19-16-27(11-5-6-12-31,18-7-3-2-4-8-18)32-21(19)15-20(29)25(24)28;1-2-3/h2-4,7-10,15,32-33H,5-6,11-14,16,31H2,1H3;2H,1,3H2.

What are the key properties of 2-[3-[2-(4-aminobutyl)-5-chloro-6-fluoro-2-phenyl-1,3-dihydroindol-4-yl]-2-fluoro-4-methylphenoxy]ethanol;ethenamine?

2-[3-[2-(4-aminobutyl)-5-chloro-6-fluoro-2-phenyl-1,3-dihydroindol-4-yl]-2-fluoro-4-methylphenoxy]ethanol;ethenamine has a molecular weight of 530.06 g/mol, XLogP of 6.05, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-(4-aminobutyl)-5-chloro-6-fluoro-2-phenyl-1,3-dihydroindol-4-yl]-2-fluoro-4-methylphenoxy]ethanol;ethenamine is sourced from PubChem (CID 156855994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).