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

C32H37N5O4S — CID 76838116

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

3-[1-[[4-[2-(dimethylamino)ethylamino]phenyl]sulfonyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide (PubChem CID 76838116) has the molecular formula C32H37N5O4S and a molecular weight of 587.75 g/mol. Its IUPAC name is 3-[1-[[4-[2-(dimethylamino)ethylamino]phenyl]sulfonyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide.

Molecular Properties

• Compound Name: 3-[1-[[4-[2-(dimethylamino)ethylamino]phenyl]sulfonyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide
• PubChem CID: 76838116
• Molecular Formula: C32H37N5O4S
• Molecular Weight: 587.75 g/mol
• Exact Mass: 587.26
• IUPAC Name: 3-[1-[[4-[2-(dimethylamino)ethylamino]phenyl]sulfonyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide
• SMILES: CN(C)CCNc1ccc(S(=O)(=O)N(CCc2c[nH]c3ccccc23)C2CCc3cc(C=CC(=O)NO)ccc32)cc1
• InChI: InChI=1S/C32H37N5O4S/c1-36(2)20-18-33-26-10-12-27(13-11-26)42(40,41)37(19-17-25-22-34-30-6-4-3-5-28(25)30)31-15-9-24-21-23(7-14-29(24)31)8-16-32(38)35-39/h3-8,10-14,16,21-22,31,33-34,39H,9,15,17-20H2,1-2H3,(H,35,38)
• InChIKey: BTMUDNGKCWNKQP-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 117.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.75
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	4
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 3-[1-[[4-[2-(dimethylamino)ethylamino]phenyl]sulfonyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide?

The IUPAC name of 3-[1-[[4-[2-(dimethylamino)ethylamino]phenyl]sulfonyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide (CID 76838116) is 3-[1-[[4-[2-(dimethylamino)ethylamino]phenyl]sulfonyl-[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-[[4-[2-(dimethylamino)ethylamino]phenyl]sulfonyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide?

The canonical SMILES for 3-[1-[[4-[2-(dimethylamino)ethylamino]phenyl]sulfonyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide is CN(C)CCNc1ccc(S(=O)(=O)N(CCc2c[nH]c3ccccc23)C2CCc3cc(C=CC(=O)NO)ccc32)cc1.

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

The InChIKey is BTMUDNGKCWNKQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N5O4S/c1-36(2)20-18-33-26-10-12-27(13-11-26)42(40,41)37(19-17-25-22-34-30-6-4-3-5-28(25)30)31-15-9-24-21-23(7-14-29(24)31)8-16-32(38)35-39/h3-8,10-14,16,21-22,31,33-34,39H,9,15,17-20H2,1-2H3,(H,35,38).

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

3-[1-[[4-[2-(dimethylamino)ethylamino]phenyl]sulfonyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide has a molecular weight of 587.75 g/mol, XLogP of 4.58, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[[4-[2-(dimethylamino)ethylamino]phenyl]sulfonyl-[2-(1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 76838116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).