(E)-N-hydroxy-3-[4-[[2-(9H-pyrido[2,3-b]indol-6-yl)ethylamino]methyl]phenyl]prop-2-enamide;(3Z)-penta-1,3-diene

C28H30N4O2 — CID 144858685

About (E)-N-hydroxy-3-[4-[[2-(9H-pyrido[2,3-b]indol-6-yl)ethylamino]methyl]phenyl]prop-2-enamide;(3Z)-penta-1,3-diene

(E)-N-hydroxy-3-[4-[[2-(9H-pyrido[2,3-b]indol-6-yl)ethylamino]methyl]phenyl]prop-2-enamide;(3Z)-penta-1,3-diene (PubChem CID 144858685) has the molecular formula C28H30N4O2 and a molecular weight of 454.57 g/mol. Its IUPAC name is (E)-N-hydroxy-3-[4-[[2-(9H-pyrido[2,3-b]indol-6-yl)ethylamino]methyl]phenyl]prop-2-enamide;(3Z)-penta-1,3-diene.

Molecular Properties

• Compound Name: (E)-N-hydroxy-3-[4-[[2-(9H-pyrido[2,3-b]indol-6-yl)ethylamino]methyl]phenyl]prop-2-enamide;(3Z)-penta-1,3-diene
• PubChem CID: 144858685
• Molecular Formula: C28H30N4O2
• Molecular Weight: 454.57 g/mol
• Exact Mass: 454.24
• IUPAC Name: (E)-N-hydroxy-3-[4-[[2-(9H-pyrido[2,3-b]indol-6-yl)ethylamino]methyl]phenyl]prop-2-enamide;(3Z)-penta-1,3-diene
• SMILES: C=C/C=C\C.O=C(/C=C/c1ccc(CNCCc2ccc3[nH]c4ncccc4c3c2)cc1)NO
• InChI: InChI=1S/C23H22N4O2.C5H8/c28-22(27-29)10-8-16-3-5-18(6-4-16)15-24-13-11-17-7-9-21-20(14-17)19-2-1-12-25-23(19)26-21;1-3-5-4-2/h1-10,12,14,24,29H,11,13,15H2,(H,25,26)(H,27,28);3-5H,1H2,2H3/b10-8+;5-4-
• InChIKey: QASAEGVTCRNHKO-OZMQLHDASA-N
• XLogP: 5.32
• TPSA: 90.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.57
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-hydroxy-3-[4-[[2-(9H-pyrido[2,3-b]indol-6-yl)ethylamino]methyl]phenyl]prop-2-enamide;(3Z)-penta-1,3-diene?

The IUPAC name of (E)-N-hydroxy-3-[4-[[2-(9H-pyrido[2,3-b]indol-6-yl)ethylamino]methyl]phenyl]prop-2-enamide;(3Z)-penta-1,3-diene (CID 144858685) is (E)-N-hydroxy-3-[4-[[2-(9H-pyrido[2,3-b]indol-6-yl)ethylamino]methyl]phenyl]prop-2-enamide;(3Z)-penta-1,3-diene.

What is the SMILES notation for (E)-N-hydroxy-3-[4-[[2-(9H-pyrido[2,3-b]indol-6-yl)ethylamino]methyl]phenyl]prop-2-enamide;(3Z)-penta-1,3-diene?

The canonical SMILES for (E)-N-hydroxy-3-[4-[[2-(9H-pyrido[2,3-b]indol-6-yl)ethylamino]methyl]phenyl]prop-2-enamide;(3Z)-penta-1,3-diene is C=C/C=C\C.O=C(/C=C/c1ccc(CNCCc2ccc3[nH]c4ncccc4c3c2)cc1)NO.

What is the InChIKey of (E)-N-hydroxy-3-[4-[[2-(9H-pyrido[2,3-b]indol-6-yl)ethylamino]methyl]phenyl]prop-2-enamide;(3Z)-penta-1,3-diene?

The InChIKey is QASAEGVTCRNHKO-OZMQLHDASA-N. The full InChI is InChI=1S/C23H22N4O2.C5H8/c28-22(27-29)10-8-16-3-5-18(6-4-16)15-24-13-11-17-7-9-21-20(14-17)19-2-1-12-25-23(19)26-21;1-3-5-4-2/h1-10,12,14,24,29H,11,13,15H2,(H,25,26)(H,27,28);3-5H,1H2,2H3/b10-8+;5-4-.

What are the key properties of (E)-N-hydroxy-3-[4-[[2-(9H-pyrido[2,3-b]indol-6-yl)ethylamino]methyl]phenyl]prop-2-enamide;(3Z)-penta-1,3-diene?

(E)-N-hydroxy-3-[4-[[2-(9H-pyrido[2,3-b]indol-6-yl)ethylamino]methyl]phenyl]prop-2-enamide;(3Z)-penta-1,3-diene has a molecular weight of 454.57 g/mol, XLogP of 5.32, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-hydroxy-3-[4-[[2-(9H-pyrido[2,3-b]indol-6-yl)ethylamino]methyl]phenyl]prop-2-enamide;(3Z)-penta-1,3-diene is sourced from PubChem (CID 144858685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).