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

C29H37N5O4S — CID 76838002

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

N-hydroxy-3-[1-[2-(1H-indol-3-yl)ethyl-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide (PubChem CID 76838002) has the molecular formula C29H37N5O4S and a molecular weight of 551.71 g/mol. Its IUPAC name is N-hydroxy-3-[1-[2-(1H-indol-3-yl)ethyl-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-hydroxy-3-[1-[2-(1H-indol-3-yl)ethyl-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide
• PubChem CID: 76838002
• Molecular Formula: C29H37N5O4S
• Molecular Weight: 551.71 g/mol
• Exact Mass: 551.26
• IUPAC Name: N-hydroxy-3-[1-[2-(1H-indol-3-yl)ethyl-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide
• SMILES: CS(=O)(=O)N1CCN(CCN(CCc2c[nH]c3ccccc23)C2CCc3cc(C=CC(=O)NO)ccc32)CC1
• InChI: InChI=1S/C29H37N5O4S/c1-39(37,38)34-18-15-32(16-19-34)14-17-33(13-12-24-21-30-27-5-3-2-4-25(24)27)28-10-8-23-20-22(6-9-26(23)28)7-11-29(35)31-36/h2-7,9,11,20-21,28,30,36H,8,10,12-19H2,1H3,(H,31,35)
• InChIKey: XSFHIUHTKLETBJ-UHFFFAOYSA-N
• XLogP: 2.80
• TPSA: 108.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.71
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-(1H-indol-3-yl)ethyl-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide?

The IUPAC name of N-hydroxy-3-[1-[2-(1H-indol-3-yl)ethyl-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide (CID 76838002) is N-hydroxy-3-[1-[2-(1H-indol-3-yl)ethyl-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide.

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

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

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

The InChIKey is XSFHIUHTKLETBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O4S/c1-39(37,38)34-18-15-32(16-19-34)14-17-33(13-12-24-21-30-27-5-3-2-4-25(24)27)28-10-8-23-20-22(6-9-26(23)28)7-11-29(35)31-36/h2-7,9,11,20-21,28,30,36H,8,10,12-19H2,1H3,(H,31,35).

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

N-hydroxy-3-[1-[2-(1H-indol-3-yl)ethyl-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide has a molecular weight of 551.71 g/mol, XLogP of 2.80, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-hydroxy-3-[1-[2-(1H-indol-3-yl)ethyl-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enamide is sourced from PubChem (CID 76838002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).