6-[[2-(2-chlorophenyl)-5-(4-hexoxyphenyl)pyrrol-1-yl]methyl]pyridin-2-amine

C28H30ClN3O — CID 11684016

About 6-[[2-(2-chlorophenyl)-5-(4-hexoxyphenyl)pyrrol-1-yl]methyl]pyridin-2-amine

6-[[2-(2-chlorophenyl)-5-(4-hexoxyphenyl)pyrrol-1-yl]methyl]pyridin-2-amine (PubChem CID 11684016) has the molecular formula C28H30ClN3O and a molecular weight of 460.02 g/mol. Its IUPAC name is 6-[[2-(2-chlorophenyl)-5-(4-hexoxyphenyl)pyrrol-1-yl]methyl]pyridin-2-amine.

Molecular Properties

• Compound Name: 6-[[2-(2-chlorophenyl)-5-(4-hexoxyphenyl)pyrrol-1-yl]methyl]pyridin-2-amine
• PubChem CID: 11684016
• Molecular Formula: C28H30ClN3O
• Molecular Weight: 460.02 g/mol
• Exact Mass: 459.21
• IUPAC Name: 6-[[2-(2-chlorophenyl)-5-(4-hexoxyphenyl)pyrrol-1-yl]methyl]pyridin-2-amine
• SMILES: CCCCCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2Cc2cccc(N)n2)cc1
• InChI: InChI=1S/C28H30ClN3O/c1-2-3-4-7-19-33-23-15-13-21(14-16-23)26-17-18-27(24-10-5-6-11-25(24)29)32(26)20-22-9-8-12-28(30)31-22/h5-6,8-18H,2-4,7,19-20H2,1H3,(H2,30,31)
• InChIKey: KBSMUYBKHTUHPA-UHFFFAOYSA-N
• XLogP: 7.46
• TPSA: 53.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.02
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[2-(2-chlorophenyl)-5-(4-hexoxyphenyl)pyrrol-1-yl]methyl]pyridin-2-amine?

The IUPAC name of 6-[[2-(2-chlorophenyl)-5-(4-hexoxyphenyl)pyrrol-1-yl]methyl]pyridin-2-amine (CID 11684016) is 6-[[2-(2-chlorophenyl)-5-(4-hexoxyphenyl)pyrrol-1-yl]methyl]pyridin-2-amine.

What is the SMILES notation for 6-[[2-(2-chlorophenyl)-5-(4-hexoxyphenyl)pyrrol-1-yl]methyl]pyridin-2-amine?

The canonical SMILES for 6-[[2-(2-chlorophenyl)-5-(4-hexoxyphenyl)pyrrol-1-yl]methyl]pyridin-2-amine is CCCCCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2Cc2cccc(N)n2)cc1.

What is the InChIKey of 6-[[2-(2-chlorophenyl)-5-(4-hexoxyphenyl)pyrrol-1-yl]methyl]pyridin-2-amine?

The InChIKey is KBSMUYBKHTUHPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN3O/c1-2-3-4-7-19-33-23-15-13-21(14-16-23)26-17-18-27(24-10-5-6-11-25(24)29)32(26)20-22-9-8-12-28(30)31-22/h5-6,8-18H,2-4,7,19-20H2,1H3,(H2,30,31).

What are the key properties of 6-[[2-(2-chlorophenyl)-5-(4-hexoxyphenyl)pyrrol-1-yl]methyl]pyridin-2-amine?

6-[[2-(2-chlorophenyl)-5-(4-hexoxyphenyl)pyrrol-1-yl]methyl]pyridin-2-amine has a molecular weight of 460.02 g/mol, XLogP of 7.46, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[2-(2-chlorophenyl)-5-(4-hexoxyphenyl)pyrrol-1-yl]methyl]pyridin-2-amine is sourced from PubChem (CID 11684016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).