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

C30H37N5O3 — CID 76838850

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

3-[1-[2-(4-acetylpiperazin-1-yl)ethyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide (PubChem CID 76838850) has the molecular formula C30H37N5O3 and a molecular weight of 515.66 g/mol. Its IUPAC name is 3-[1-[2-(4-acetylpiperazin-1-yl)ethyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide.

Molecular Properties

• Compound Name: 3-[1-[2-(4-acetylpiperazin-1-yl)ethyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide
• PubChem CID: 76838850
• Molecular Formula: C30H37N5O3
• Molecular Weight: 515.66 g/mol
• Exact Mass: 515.29
• IUPAC Name: 3-[1-[2-(4-acetylpiperazin-1-yl)ethyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide
• SMILES: CC(=O)N1CCN(CCN(CCc2c[nH]c3ccccc23)C2CCc3cc(C=CC(=O)NO)ccc32)CC1
• InChI: InChI=1S/C30H37N5O3/c1-22(36)34-17-14-33(15-18-34)16-19-35(13-12-25-21-31-28-5-3-2-4-26(25)28)29-10-8-24-20-23(6-9-27(24)29)7-11-30(37)32-38/h2-7,9,11,20-21,29,31,38H,8,10,12-19H2,1H3,(H,32,37)
• InChIKey: IWCVWXRAJUMEJJ-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 91.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.66
LogP ≤ 5	3.38
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-[2-(4-acetylpiperazin-1-yl)ethyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide?

The IUPAC name of 3-[1-[2-(4-acetylpiperazin-1-yl)ethyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide (CID 76838850) is 3-[1-[2-(4-acetylpiperazin-1-yl)ethyl-[2-(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-[2-(4-acetylpiperazin-1-yl)ethyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide?

The canonical SMILES for 3-[1-[2-(4-acetylpiperazin-1-yl)ethyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide is CC(=O)N1CCN(CCN(CCc2c[nH]c3ccccc23)C2CCc3cc(C=CC(=O)NO)ccc32)CC1.

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

The InChIKey is IWCVWXRAJUMEJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N5O3/c1-22(36)34-17-14-33(15-18-34)16-19-35(13-12-25-21-31-28-5-3-2-4-26(25)28)29-10-8-24-20-23(6-9-27(24)29)7-11-30(37)32-38/h2-7,9,11,20-21,29,31,38H,8,10,12-19H2,1H3,(H,32,37).

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

3-[1-[2-(4-acetylpiperazin-1-yl)ethyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide has a molecular weight of 515.66 g/mol, XLogP of 3.38, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[2-(4-acetylpiperazin-1-yl)ethyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 76838850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).