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

C29H31FN4O2 — CID 76838817

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

3-[1-[(5-ethyl-1H-pyrrol-3-yl)methyl-[2-(6-fluoro-1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide (PubChem CID 76838817) has the molecular formula C29H31FN4O2 and a molecular weight of 486.59 g/mol. Its IUPAC name is 3-[1-[(5-ethyl-1H-pyrrol-3-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-[(5-ethyl-1H-pyrrol-3-yl)methyl-[2-(6-fluoro-1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide
• PubChem CID: 76838817
• Molecular Formula: C29H31FN4O2
• Molecular Weight: 486.59 g/mol
• Exact Mass: 486.24
• IUPAC Name: 3-[1-[(5-ethyl-1H-pyrrol-3-yl)methyl-[2-(6-fluoro-1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide
• SMILES: CCc1cc(CN(CCc2c[nH]c3cc(F)ccc23)C2CCc3cc(C=CC(=O)NO)ccc32)c[nH]1
• InChI: InChI=1S/C29H31FN4O2/c1-2-24-14-20(16-31-24)18-34(12-11-22-17-32-27-15-23(30)6-8-25(22)27)28-9-5-21-13-19(3-7-26(21)28)4-10-29(35)33-36/h3-4,6-8,10,13-17,28,31-32,36H,2,5,9,11-12,18H2,1H3,(H,33,35)
• InChIKey: JWOZMHAGTNXDPU-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 84.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.59
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	3

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-[(5-ethyl-1H-pyrrol-3-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-[(5-ethyl-1H-pyrrol-3-yl)methyl-[2-(6-fluoro-1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide (CID 76838817) is 3-[1-[(5-ethyl-1H-pyrrol-3-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-[(5-ethyl-1H-pyrrol-3-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-[(5-ethyl-1H-pyrrol-3-yl)methyl-[2-(6-fluoro-1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide is CCc1cc(CN(CCc2c[nH]c3cc(F)ccc23)C2CCc3cc(C=CC(=O)NO)ccc32)c[nH]1.

What is the InChIKey of 3-[1-[(5-ethyl-1H-pyrrol-3-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 JWOZMHAGTNXDPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN4O2/c1-2-24-14-20(16-31-24)18-34(12-11-22-17-32-27-15-23(30)6-8-25(22)27)28-9-5-21-13-19(3-7-26(21)28)4-10-29(35)33-36/h3-4,6-8,10,13-17,28,31-32,36H,2,5,9,11-12,18H2,1H3,(H,33,35).

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

3-[1-[(5-ethyl-1H-pyrrol-3-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 486.59 g/mol, XLogP of 5.45, 9 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[(5-ethyl-1H-pyrrol-3-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 76838817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).