3-[4-(4-aminopiperidin-1-yl)phenyl]-N-[(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-5-propan-2-ylbenzamide

C36H37FN4O2 — CID 174228039

About 3-[4-(4-aminopiperidin-1-yl)phenyl]-N-[(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-5-propan-2-ylbenzamide

3-[4-(4-aminopiperidin-1-yl)phenyl]-N-[(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-5-propan-2-ylbenzamide (PubChem CID 174228039) has the molecular formula C36H37FN4O2 and a molecular weight of 576.72 g/mol. Its IUPAC name is 3-[4-(4-aminopiperidin-1-yl)phenyl]-N-[(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-5-propan-2-ylbenzamide.

Molecular Properties

• Compound Name: 3-[4-(4-aminopiperidin-1-yl)phenyl]-N-[(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-5-propan-2-ylbenzamide
• PubChem CID: 174228039
• Molecular Formula: C36H37FN4O2
• Molecular Weight: 576.72 g/mol
• Exact Mass: 576.29
• IUPAC Name: 3-[4-(4-aminopiperidin-1-yl)phenyl]-N-[(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-5-propan-2-ylbenzamide
• SMILES: CC(C)c1cc(C(=O)NC(c2cc3ccccc3[nH]2)c2cc(F)ccc2O)cc(-c2ccc(N3CCC(N)CC3)cc2)c1
• InChI: InChI=1S/C36H37FN4O2/c1-22(2)25-17-26(23-7-10-30(11-8-23)41-15-13-29(38)14-16-41)19-27(18-25)36(43)40-35(31-21-28(37)9-12-34(31)42)33-20-24-5-3-4-6-32(24)39-33/h3-12,17-22,29,35,39,42H,13-16,38H2,1-2H3,(H,40,43)
• InChIKey: GCKMPQCWTXDBER-UHFFFAOYSA-N
• XLogP: 7.25
• TPSA: 94.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.72
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-aminopiperidin-1-yl)phenyl]-N-[(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-5-propan-2-ylbenzamide?

The IUPAC name of 3-[4-(4-aminopiperidin-1-yl)phenyl]-N-[(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-5-propan-2-ylbenzamide (CID 174228039) is 3-[4-(4-aminopiperidin-1-yl)phenyl]-N-[(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-5-propan-2-ylbenzamide.

What is the SMILES notation for 3-[4-(4-aminopiperidin-1-yl)phenyl]-N-[(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-5-propan-2-ylbenzamide?

The canonical SMILES for 3-[4-(4-aminopiperidin-1-yl)phenyl]-N-[(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-5-propan-2-ylbenzamide is CC(C)c1cc(C(=O)NC(c2cc3ccccc3[nH]2)c2cc(F)ccc2O)cc(-c2ccc(N3CCC(N)CC3)cc2)c1.

What is the InChIKey of 3-[4-(4-aminopiperidin-1-yl)phenyl]-N-[(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-5-propan-2-ylbenzamide?

The InChIKey is GCKMPQCWTXDBER-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37FN4O2/c1-22(2)25-17-26(23-7-10-30(11-8-23)41-15-13-29(38)14-16-41)19-27(18-25)36(43)40-35(31-21-28(37)9-12-34(31)42)33-20-24-5-3-4-6-32(24)39-33/h3-12,17-22,29,35,39,42H,13-16,38H2,1-2H3,(H,40,43).

What are the key properties of 3-[4-(4-aminopiperidin-1-yl)phenyl]-N-[(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-5-propan-2-ylbenzamide?

3-[4-(4-aminopiperidin-1-yl)phenyl]-N-[(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-5-propan-2-ylbenzamide has a molecular weight of 576.72 g/mol, XLogP of 7.25, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(4-aminopiperidin-1-yl)phenyl]-N-[(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]-5-propan-2-ylbenzamide is sourced from PubChem (CID 174228039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).