N-[2-[[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-[2-(1H-indol-3-yl)ethyl]amino]ethyl]morpholine-4-carboxamide

C29H35N5O4 — CID 58614072

About N-[2-[[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-[2-(1H-indol-3-yl)ethyl]amino]ethyl]morpholine-4-carboxamide

N-[2-[[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-[2-(1H-indol-3-yl)ethyl]amino]ethyl]morpholine-4-carboxamide (PubChem CID 58614072) has the molecular formula C29H35N5O4 and a molecular weight of 517.63 g/mol. Its IUPAC name is N-[2-[[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-[2-(1H-indol-3-yl)ethyl]amino]ethyl]morpholine-4-carboxamide.

Molecular Properties

• Compound Name: N-[2-[[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-[2-(1H-indol-3-yl)ethyl]amino]ethyl]morpholine-4-carboxamide
• PubChem CID: 58614072
• Molecular Formula: C29H35N5O4
• Molecular Weight: 517.63 g/mol
• Exact Mass: 517.27
• IUPAC Name: N-[2-[[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-[2-(1H-indol-3-yl)ethyl]amino]ethyl]morpholine-4-carboxamide
• SMILES: O=C(/C=C/c1ccc2c(c1)CCC2N(CCNC(=O)N1CCOCC1)CCc1c[nH]c2ccccc12)NO
• InChI: InChI=1S/C29H35N5O4/c35-28(32-37)10-6-21-5-8-25-22(19-21)7-9-27(25)33(14-12-30-29(36)34-15-17-38-18-16-34)13-11-23-20-31-26-4-2-1-3-24(23)26/h1-6,8,10,19-20,27,31,37H,7,9,11-18H2,(H,30,36)(H,32,35)/b10-6+
• InChIKey: BRSGZMMIFJTITL-UXBLZVDNSA-N
• XLogP: 3.26
• TPSA: 109.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.63
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

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-[2-[[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-[2-(1H-indol-3-yl)ethyl]amino]ethyl]morpholine-4-carboxamide?

The IUPAC name of N-[2-[[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-[2-(1H-indol-3-yl)ethyl]amino]ethyl]morpholine-4-carboxamide (CID 58614072) is N-[2-[[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-[2-(1H-indol-3-yl)ethyl]amino]ethyl]morpholine-4-carboxamide.

What is the SMILES notation for N-[2-[[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-[2-(1H-indol-3-yl)ethyl]amino]ethyl]morpholine-4-carboxamide?

The canonical SMILES for N-[2-[[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-[2-(1H-indol-3-yl)ethyl]amino]ethyl]morpholine-4-carboxamide is O=C(/C=C/c1ccc2c(c1)CCC2N(CCNC(=O)N1CCOCC1)CCc1c[nH]c2ccccc12)NO.

What is the InChIKey of N-[2-[[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-[2-(1H-indol-3-yl)ethyl]amino]ethyl]morpholine-4-carboxamide?

The InChIKey is BRSGZMMIFJTITL-UXBLZVDNSA-N. The full InChI is InChI=1S/C29H35N5O4/c35-28(32-37)10-6-21-5-8-25-22(19-21)7-9-27(25)33(14-12-30-29(36)34-15-17-38-18-16-34)13-11-23-20-31-26-4-2-1-3-24(23)26/h1-6,8,10,19-20,27,31,37H,7,9,11-18H2,(H,30,36)(H,32,35)/b10-6+.

What are the key properties of N-[2-[[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-[2-(1H-indol-3-yl)ethyl]amino]ethyl]morpholine-4-carboxamide?

N-[2-[[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-[2-(1H-indol-3-yl)ethyl]amino]ethyl]morpholine-4-carboxamide has a molecular weight of 517.63 g/mol, XLogP of 3.26, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[5-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-2,3-dihydro-1H-inden-1-yl]-[2-(1H-indol-3-yl)ethyl]amino]ethyl]morpholine-4-carboxamide is sourced from PubChem (CID 58614072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).