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

C31H27N3O4 — CID 58614302

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

N-[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-[2-(1H-indol-3-yl)ethyl]-1-benzofuran-2-carboxamide (PubChem CID 58614302) has the molecular formula C31H27N3O4 and a molecular weight of 505.57 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]-1-benzofuran-2-carboxamide.

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]-1-benzofuran-2-carboxamide
• PubChem CID: 58614302
• Molecular Formula: C31H27N3O4
• Molecular Weight: 505.57 g/mol
• Exact Mass: 505.20
• 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]-1-benzofuran-2-carboxamide
• SMILES: O=C(/C=C/c1ccc2c(c1)CCC2N(CCc1c[nH]c2ccccc12)C(=O)c1cc2ccccc2o1)NO
• InChI: InChI=1S/C31H27N3O4/c35-30(33-37)14-10-20-9-12-25-21(17-20)11-13-27(25)34(16-15-23-19-32-26-7-3-2-6-24(23)26)31(36)29-18-22-5-1-4-8-28(22)38-29/h1-10,12,14,17-19,27,32,37H,11,13,15-16H2,(H,33,35)/b14-10+
• InChIKey: OUSHEGQSDRSCQY-GXDHUFHOSA-N
• XLogP: 5.81
• TPSA: 98.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.57
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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]-1-benzofuran-2-carboxamide?

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]-1-benzofuran-2-carboxamide (CID 58614302) is N-[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-[2-(1H-indol-3-yl)ethyl]-1-benzofuran-2-carboxamide.

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]-1-benzofuran-2-carboxamide?

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]-1-benzofuran-2-carboxamide is O=C(/C=C/c1ccc2c(c1)CCC2N(CCc1c[nH]c2ccccc12)C(=O)c1cc2ccccc2o1)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]-1-benzofuran-2-carboxamide?

The InChIKey is OUSHEGQSDRSCQY-GXDHUFHOSA-N. The full InChI is InChI=1S/C31H27N3O4/c35-30(33-37)14-10-20-9-12-25-21(17-20)11-13-27(25)34(16-15-23-19-32-26-7-3-2-6-24(23)26)31(36)29-18-22-5-1-4-8-28(22)38-29/h1-10,12,14,17-19,27,32,37H,11,13,15-16H2,(H,33,35)/b14-10+.

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]-1-benzofuran-2-carboxamide?

N-[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-[2-(1H-indol-3-yl)ethyl]-1-benzofuran-2-carboxamide has a molecular weight of 505.57 g/mol, XLogP of 5.81, 7 rotatable bonds, 3 hydrogen bond donors, and 4 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]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 58614302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).