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

C31H28N4O3 — CID 58614103

About N-[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-[2-(1H-indol-3-yl)ethyl]-1H-indole-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]-1H-indole-2-carboxamide (PubChem CID 58614103) has the molecular formula C31H28N4O3 and a molecular weight of 504.59 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]-1H-indole-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]-1H-indole-2-carboxamide
• PubChem CID: 58614103
• Molecular Formula: C31H28N4O3
• Molecular Weight: 504.59 g/mol
• Exact Mass: 504.22
• 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]-1H-indole-2-carboxamide
• SMILES: O=C(/C=C/c1ccc2c(c1)CCC2N(CCc1c[nH]c2ccccc12)C(=O)c1cc2ccccc2[nH]1)NO
• InChI: InChI=1S/C31H28N4O3/c36-30(34-38)14-10-20-9-12-25-21(17-20)11-13-29(25)35(16-15-23-19-32-27-8-4-2-6-24(23)27)31(37)28-18-22-5-1-3-7-26(22)33-28/h1-10,12,14,17-19,29,32-33,38H,11,13,15-16H2,(H,34,36)/b14-10+
• InChIKey: OSSCJHAMDFUZEO-GXDHUFHOSA-N
• XLogP: 5.54
• TPSA: 101.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.59
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	4
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]-1H-indole-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]-1H-indole-2-carboxamide (CID 58614103) is N-[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-N-[2-(1H-indol-3-yl)ethyl]-1H-indole-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]-1H-indole-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]-1H-indole-2-carboxamide is O=C(/C=C/c1ccc2c(c1)CCC2N(CCc1c[nH]c2ccccc12)C(=O)c1cc2ccccc2[nH]1)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]-1H-indole-2-carboxamide?

The InChIKey is OSSCJHAMDFUZEO-GXDHUFHOSA-N. The full InChI is InChI=1S/C31H28N4O3/c36-30(34-38)14-10-20-9-12-25-21(17-20)11-13-29(25)35(16-15-23-19-32-27-8-4-2-6-24(23)27)31(37)28-18-22-5-1-3-7-26(22)33-28/h1-10,12,14,17-19,29,32-33,38H,11,13,15-16H2,(H,34,36)/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]-1H-indole-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]-1H-indole-2-carboxamide has a molecular weight of 504.59 g/mol, XLogP of 5.54, 7 rotatable bonds, 4 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]-1H-indole-2-carboxamide is sourced from PubChem (CID 58614103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).