3-[1-[(1,3-dimethylpyrazol-4-yl)methyl-[2-(6-fluoro-1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide

C28H30FN5O2 — CID 76838308

About 3-[1-[(1,3-dimethylpyrazol-4-yl)methyl-[2-(6-fluoro-1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide

3-[1-[(1,3-dimethylpyrazol-4-yl)methyl-[2-(6-fluoro-1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide (PubChem CID 76838308) has the molecular formula C28H30FN5O2 and a molecular weight of 487.58 g/mol. Its IUPAC name is 3-[1-[(1,3-dimethylpyrazol-4-yl)methyl-[2-(6-fluoro-1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide.

Molecular Properties

• Compound Name: 3-[1-[(1,3-dimethylpyrazol-4-yl)methyl-[2-(6-fluoro-1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide
• PubChem CID: 76838308
• Molecular Formula: C28H30FN5O2
• Molecular Weight: 487.58 g/mol
• Exact Mass: 487.24
• IUPAC Name: 3-[1-[(1,3-dimethylpyrazol-4-yl)methyl-[2-(6-fluoro-1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide
• SMILES: Cc1nn(C)cc1CN(CCc1c[nH]c2cc(F)ccc12)C1CCc2cc(C=CC(=O)NO)ccc21
• InChI: InChI=1S/C28H30FN5O2/c1-18-22(16-33(2)31-18)17-34(12-11-21-15-30-26-14-23(29)6-8-24(21)26)27-9-5-20-13-19(3-7-25(20)27)4-10-28(35)32-36/h3-4,6-8,10,13-16,27,30,36H,5,9,11-12,17H2,1-2H3,(H,32,35)
• InChIKey: ASYXWVJIMBEKLI-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 86.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.58
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(1,3-dimethylpyrazol-4-yl)methyl-[2-(6-fluoro-1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide?

The IUPAC name of 3-[1-[(1,3-dimethylpyrazol-4-yl)methyl-[2-(6-fluoro-1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide (CID 76838308) is 3-[1-[(1,3-dimethylpyrazol-4-yl)methyl-[2-(6-fluoro-1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide.

What is the SMILES notation for 3-[1-[(1,3-dimethylpyrazol-4-yl)methyl-[2-(6-fluoro-1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide?

The canonical SMILES for 3-[1-[(1,3-dimethylpyrazol-4-yl)methyl-[2-(6-fluoro-1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide is Cc1nn(C)cc1CN(CCc1c[nH]c2cc(F)ccc12)C1CCc2cc(C=CC(=O)NO)ccc21.

What is the InChIKey of 3-[1-[(1,3-dimethylpyrazol-4-yl)methyl-[2-(6-fluoro-1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide?

The InChIKey is ASYXWVJIMBEKLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN5O2/c1-18-22(16-33(2)31-18)17-34(12-11-21-15-30-26-14-23(29)6-8-24(21)26)27-9-5-20-13-19(3-7-25(20)27)4-10-28(35)32-36/h3-4,6-8,10,13-16,27,30,36H,5,9,11-12,17H2,1-2H3,(H,32,35).

What are the key properties of 3-[1-[(1,3-dimethylpyrazol-4-yl)methyl-[2-(6-fluoro-1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide?

3-[1-[(1,3-dimethylpyrazol-4-yl)methyl-[2-(6-fluoro-1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide has a molecular weight of 487.58 g/mol, XLogP of 4.60, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[(1,3-dimethylpyrazol-4-yl)methyl-[2-(6-fluoro-1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 76838308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).