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

C28H30ClN3O — CID 11684016

IUPAC6-[[2-(2-chlorophenyl)-5-(4-hexoxyphenyl)pyrrol-1-yl]methyl]pyridin-2-amine
SMILESCCCCCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2Cc2cccc(N)n2)cc1
InChIInChI=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)
InChIKeyKBSMUYBKHTUHPA-UHFFFAOYSA-N
MW460.02 g/mol
LogP7.46
Rot. Bonds10

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 Name6-[[2-(2-chlorophenyl)-5-(4-hexoxyphenyl)pyrrol-1-yl]methyl]pyridin-2-amine
PubChem CID11684016
Molecular FormulaC28H30ClN3O
Molecular Weight460.02 g/mol
Exact Mass459.21
IUPAC Name6-[[2-(2-chlorophenyl)-5-(4-hexoxyphenyl)pyrrol-1-yl]methyl]pyridin-2-amine
SMILESCCCCCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2Cc2cccc(N)n2)cc1
InChIInChI=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)
InChIKeyKBSMUYBKHTUHPA-UHFFFAOYSA-N
XLogP7.46
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.02
LogP ≤ 57.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).