N-[2-[[4-[(E)-3-[amino(hydroxy)amino]-3-oxoprop-1-enyl]phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]ethyl]-3-phenylbutanamide

C32H37N5O3 — CID 89311656

About N-[2-[[4-[(E)-3-[amino(hydroxy)amino]-3-oxoprop-1-enyl]phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]ethyl]-3-phenylbutanamide

N-[2-[[4-[(E)-3-[amino(hydroxy)amino]-3-oxoprop-1-enyl]phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]ethyl]-3-phenylbutanamide (PubChem CID 89311656) has the molecular formula C32H37N5O3 and a molecular weight of 539.68 g/mol. Its IUPAC name is N-[2-[[4-[(E)-3-[amino(hydroxy)amino]-3-oxoprop-1-enyl]phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]ethyl]-3-phenylbutanamide.

Molecular Properties

• Compound Name: N-[2-[[4-[(E)-3-[amino(hydroxy)amino]-3-oxoprop-1-enyl]phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]ethyl]-3-phenylbutanamide
• PubChem CID: 89311656
• Molecular Formula: C32H37N5O3
• Molecular Weight: 539.68 g/mol
• Exact Mass: 539.29
• IUPAC Name: N-[2-[[4-[(E)-3-[amino(hydroxy)amino]-3-oxoprop-1-enyl]phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]ethyl]-3-phenylbutanamide
• SMILES: CC(CC(=O)NCCN(CCc1c[nH]c2ccccc12)Cc1ccc(/C=C/C(=O)N(N)O)cc1)c1ccccc1
• InChI: InChI=1S/C32H37N5O3/c1-24(27-7-3-2-4-8-27)21-31(38)34-18-20-36(19-17-28-22-35-30-10-6-5-9-29(28)30)23-26-13-11-25(12-14-26)15-16-32(39)37(33)40/h2-16,22,24,35,40H,17-21,23,33H2,1H3,(H,34,38)/b16-15+
• InChIKey: KQNWDVOLJLILQO-FOCLMDBBSA-N
• XLogP: 4.63
• TPSA: 114.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.68
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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 N-[2-[[4-[(E)-3-[amino(hydroxy)amino]-3-oxoprop-1-enyl]phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]ethyl]-3-phenylbutanamide?

The IUPAC name of N-[2-[[4-[(E)-3-[amino(hydroxy)amino]-3-oxoprop-1-enyl]phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]ethyl]-3-phenylbutanamide (CID 89311656) is N-[2-[[4-[(E)-3-[amino(hydroxy)amino]-3-oxoprop-1-enyl]phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]ethyl]-3-phenylbutanamide.

What is the SMILES notation for N-[2-[[4-[(E)-3-[amino(hydroxy)amino]-3-oxoprop-1-enyl]phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]ethyl]-3-phenylbutanamide?

The canonical SMILES for N-[2-[[4-[(E)-3-[amino(hydroxy)amino]-3-oxoprop-1-enyl]phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]ethyl]-3-phenylbutanamide is CC(CC(=O)NCCN(CCc1c[nH]c2ccccc12)Cc1ccc(/C=C/C(=O)N(N)O)cc1)c1ccccc1.

What is the InChIKey of N-[2-[[4-[(E)-3-[amino(hydroxy)amino]-3-oxoprop-1-enyl]phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]ethyl]-3-phenylbutanamide?

The InChIKey is KQNWDVOLJLILQO-FOCLMDBBSA-N. The full InChI is InChI=1S/C32H37N5O3/c1-24(27-7-3-2-4-8-27)21-31(38)34-18-20-36(19-17-28-22-35-30-10-6-5-9-29(28)30)23-26-13-11-25(12-14-26)15-16-32(39)37(33)40/h2-16,22,24,35,40H,17-21,23,33H2,1H3,(H,34,38)/b16-15+.

What are the key properties of N-[2-[[4-[(E)-3-[amino(hydroxy)amino]-3-oxoprop-1-enyl]phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]ethyl]-3-phenylbutanamide?

N-[2-[[4-[(E)-3-[amino(hydroxy)amino]-3-oxoprop-1-enyl]phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]ethyl]-3-phenylbutanamide has a molecular weight of 539.68 g/mol, XLogP of 4.63, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[4-[(E)-3-[amino(hydroxy)amino]-3-oxoprop-1-enyl]phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]ethyl]-3-phenylbutanamide is sourced from PubChem (CID 89311656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).