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

C29H28FN3O3 — CID 58613521

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

(E)-3-[1-[(5-fluoro-2-hydroxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide (PubChem CID 58613521) has the molecular formula C29H28FN3O3 and a molecular weight of 485.56 g/mol. Its IUPAC name is (E)-3-[1-[(5-fluoro-2-hydroxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[1-[(5-fluoro-2-hydroxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide
• PubChem CID: 58613521
• Molecular Formula: C29H28FN3O3
• Molecular Weight: 485.56 g/mol
• Exact Mass: 485.21
• IUPAC Name: (E)-3-[1-[(5-fluoro-2-hydroxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide
• SMILES: O=C(/C=C/c1ccc2c(c1)CCC2N(CCc1c[nH]c2ccccc12)Cc1cc(F)ccc1O)NO
• InChI: InChI=1S/C29H28FN3O3/c30-23-8-11-28(34)22(16-23)18-33(14-13-21-17-31-26-4-2-1-3-24(21)26)27-10-7-20-15-19(5-9-25(20)27)6-12-29(35)32-36/h1-6,8-9,11-12,15-17,27,31,34,36H,7,10,13-14,18H2,(H,32,35)/b12-6+
• InChIKey: FZJMSVZAKLDMIV-WUXMJOGZSA-N
• XLogP: 5.26
• TPSA: 88.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.56
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'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 (E)-3-[1-[(5-fluoro-2-hydroxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide?

The IUPAC name of (E)-3-[1-[(5-fluoro-2-hydroxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide (CID 58613521) is (E)-3-[1-[(5-fluoro-2-hydroxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide.

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

The canonical SMILES for (E)-3-[1-[(5-fluoro-2-hydroxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide is O=C(/C=C/c1ccc2c(c1)CCC2N(CCc1c[nH]c2ccccc12)Cc1cc(F)ccc1O)NO.

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

The InChIKey is FZJMSVZAKLDMIV-WUXMJOGZSA-N. The full InChI is InChI=1S/C29H28FN3O3/c30-23-8-11-28(34)22(16-23)18-33(14-13-21-17-31-26-4-2-1-3-24(21)26)27-10-7-20-15-19(5-9-25(20)27)6-12-29(35)32-36/h1-6,8-9,11-12,15-17,27,31,34,36H,7,10,13-14,18H2,(H,32,35)/b12-6+.

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

(E)-3-[1-[(5-fluoro-2-hydroxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide has a molecular weight of 485.56 g/mol, XLogP of 5.26, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[1-[(5-fluoro-2-hydroxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 58613521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).