N-hydroxy-3-[1-[2-(6-methyl-1H-indol-3-yl)ethyl-[(1-methylpyrazol-4-yl)methyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide

C28H31N5O2 — CID 76838520

About N-hydroxy-3-[1-[2-(6-methyl-1H-indol-3-yl)ethyl-[(1-methylpyrazol-4-yl)methyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide

N-hydroxy-3-[1-[2-(6-methyl-1H-indol-3-yl)ethyl-[(1-methylpyrazol-4-yl)methyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide (PubChem CID 76838520) has the molecular formula C28H31N5O2 and a molecular weight of 469.59 g/mol. Its IUPAC name is N-hydroxy-3-[1-[2-(6-methyl-1H-indol-3-yl)ethyl-[(1-methylpyrazol-4-yl)methyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-hydroxy-3-[1-[2-(6-methyl-1H-indol-3-yl)ethyl-[(1-methylpyrazol-4-yl)methyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide
• PubChem CID: 76838520
• Molecular Formula: C28H31N5O2
• Molecular Weight: 469.59 g/mol
• Exact Mass: 469.25
• IUPAC Name: N-hydroxy-3-[1-[2-(6-methyl-1H-indol-3-yl)ethyl-[(1-methylpyrazol-4-yl)methyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide
• SMILES: Cc1ccc2c(CCN(Cc3cnn(C)c3)C3CCc4cc(C=CC(=O)NO)ccc43)c[nH]c2c1
• InChI: InChI=1S/C28H31N5O2/c1-19-3-7-24-23(16-29-26(24)13-19)11-12-33(18-21-15-30-32(2)17-21)27-9-6-22-14-20(4-8-25(22)27)5-10-28(34)31-35/h3-5,7-8,10,13-17,27,29,35H,6,9,11-12,18H2,1-2H3,(H,31,34)
• InChIKey: LTQGHJUCZRKTBN-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 86.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.59
LogP ≤ 5	4.46
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 N-hydroxy-3-[1-[2-(6-methyl-1H-indol-3-yl)ethyl-[(1-methylpyrazol-4-yl)methyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide?

The IUPAC name of N-hydroxy-3-[1-[2-(6-methyl-1H-indol-3-yl)ethyl-[(1-methylpyrazol-4-yl)methyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide (CID 76838520) is N-hydroxy-3-[1-[2-(6-methyl-1H-indol-3-yl)ethyl-[(1-methylpyrazol-4-yl)methyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide.

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

The canonical SMILES for N-hydroxy-3-[1-[2-(6-methyl-1H-indol-3-yl)ethyl-[(1-methylpyrazol-4-yl)methyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide is Cc1ccc2c(CCN(Cc3cnn(C)c3)C3CCc4cc(C=CC(=O)NO)ccc43)c[nH]c2c1.

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

The InChIKey is LTQGHJUCZRKTBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O2/c1-19-3-7-24-23(16-29-26(24)13-19)11-12-33(18-21-15-30-32(2)17-21)27-9-6-22-14-20(4-8-25(22)27)5-10-28(34)31-35/h3-5,7-8,10,13-17,27,29,35H,6,9,11-12,18H2,1-2H3,(H,31,34).

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

N-hydroxy-3-[1-[2-(6-methyl-1H-indol-3-yl)ethyl-[(1-methylpyrazol-4-yl)methyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide has a molecular weight of 469.59 g/mol, XLogP of 4.46, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-hydroxy-3-[1-[2-(6-methyl-1H-indol-3-yl)ethyl-[(1-methylpyrazol-4-yl)methyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide is sourced from PubChem (CID 76838520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).