N-[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-[2-(1H-indol-3-yl)ethyl]benzamide

C29H27N3O3 — CID 58614448

About N-[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-[2-(1H-indol-3-yl)ethyl]benzamide

N-[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-[2-(1H-indol-3-yl)ethyl]benzamide (PubChem CID 58614448) has the molecular formula C29H27N3O3 and a molecular weight of 465.55 g/mol. Its IUPAC name is N-[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-[2-(1H-indol-3-yl)ethyl]benzamide.

Molecular Properties

• Compound Name: N-[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-[2-(1H-indol-3-yl)ethyl]benzamide
• PubChem CID: 58614448
• Molecular Formula: C29H27N3O3
• Molecular Weight: 465.55 g/mol
• Exact Mass: 465.21
• IUPAC Name: N-[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-[2-(1H-indol-3-yl)ethyl]benzamide
• SMILES: O=C(/C=C/c1ccc2c(c1)CCC2N(CCc1c[nH]c2ccccc12)C(=O)c1ccccc1)NO
• InChI: InChI=1S/C29H27N3O3/c33-28(31-35)15-11-20-10-13-25-22(18-20)12-14-27(25)32(29(34)21-6-2-1-3-7-21)17-16-23-19-30-26-9-5-4-8-24(23)26/h1-11,13,15,18-19,27,30,35H,12,14,16-17H2,(H,31,33)/b15-11+
• InChIKey: OIOWCBFMRABMSI-RVDMUPIBSA-N
• XLogP: 5.06
• TPSA: 85.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.55
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

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-[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-[2-(1H-indol-3-yl)ethyl]benzamide?

The IUPAC name of N-[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-[2-(1H-indol-3-yl)ethyl]benzamide (CID 58614448) is N-[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-[2-(1H-indol-3-yl)ethyl]benzamide.

What is the SMILES notation for N-[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-[2-(1H-indol-3-yl)ethyl]benzamide?

The canonical SMILES for N-[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-[2-(1H-indol-3-yl)ethyl]benzamide is O=C(/C=C/c1ccc2c(c1)CCC2N(CCc1c[nH]c2ccccc12)C(=O)c1ccccc1)NO.

What is the InChIKey of N-[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-[2-(1H-indol-3-yl)ethyl]benzamide?

The InChIKey is OIOWCBFMRABMSI-RVDMUPIBSA-N. The full InChI is InChI=1S/C29H27N3O3/c33-28(31-35)15-11-20-10-13-25-22(18-20)12-14-27(25)32(29(34)21-6-2-1-3-7-21)17-16-23-19-30-26-9-5-4-8-24(23)26/h1-11,13,15,18-19,27,30,35H,12,14,16-17H2,(H,31,33)/b15-11+.

What are the key properties of N-[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-[2-(1H-indol-3-yl)ethyl]benzamide?

N-[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-[2-(1H-indol-3-yl)ethyl]benzamide has a molecular weight of 465.55 g/mol, XLogP of 5.06, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-[2-(1H-indol-3-yl)ethyl]benzamide is sourced from PubChem (CID 58614448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).