(3,5-difluorophenyl)-[(2R)-2-(1H-indol-3-ylmethyl)-4-[(2E)-2-(2-morpholin-4-ylethoxyimino)propyl]piperazin-1-yl]methanone

C29H35F2N5O3 — CID 87940120

About (3,5-difluorophenyl)-[(2R)-2-(1H-indol-3-ylmethyl)-4-[(2E)-2-(2-morpholin-4-ylethoxyimino)propyl]piperazin-1-yl]methanone

(3,5-difluorophenyl)-[(2R)-2-(1H-indol-3-ylmethyl)-4-[(2E)-2-(2-morpholin-4-ylethoxyimino)propyl]piperazin-1-yl]methanone (PubChem CID 87940120) has the molecular formula C29H35F2N5O3 and a molecular weight of 539.63 g/mol. Its IUPAC name is (3,5-difluorophenyl)-[(2R)-2-(1H-indol-3-ylmethyl)-4-[(2E)-2-(2-morpholin-4-ylethoxyimino)propyl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: (3,5-difluorophenyl)-[(2R)-2-(1H-indol-3-ylmethyl)-4-[(2E)-2-(2-morpholin-4-ylethoxyimino)propyl]piperazin-1-yl]methanone
• PubChem CID: 87940120
• Molecular Formula: C29H35F2N5O3
• Molecular Weight: 539.63 g/mol
• Exact Mass: 539.27
• IUPAC Name: (3,5-difluorophenyl)-[(2R)-2-(1H-indol-3-ylmethyl)-4-[(2E)-2-(2-morpholin-4-ylethoxyimino)propyl]piperazin-1-yl]methanone
• SMILES: C/C(CN1CCN(C(=O)c2cc(F)cc(F)c2)[C@H](Cc2c[nH]c3ccccc23)C1)=N\OCCN1CCOCC1
• InChI: InChI=1S/C29H35F2N5O3/c1-21(33-39-13-10-34-8-11-38-12-9-34)19-35-6-7-36(29(37)22-14-24(30)17-25(31)15-22)26(20-35)16-23-18-32-28-5-3-2-4-27(23)28/h2-5,14-15,17-18,26,32H,6-13,16,19-20H2,1H3/b33-21+/t26-/m1/s1
• InChIKey: NUAYVFNIAQITBV-UMBPSLTKSA-N
• XLogP: 3.54
• TPSA: 73.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.63
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3,5-difluorophenyl)-[(2R)-2-(1H-indol-3-ylmethyl)-4-[(2E)-2-(2-morpholin-4-ylethoxyimino)propyl]piperazin-1-yl]methanone?

The IUPAC name of (3,5-difluorophenyl)-[(2R)-2-(1H-indol-3-ylmethyl)-4-[(2E)-2-(2-morpholin-4-ylethoxyimino)propyl]piperazin-1-yl]methanone (CID 87940120) is (3,5-difluorophenyl)-[(2R)-2-(1H-indol-3-ylmethyl)-4-[(2E)-2-(2-morpholin-4-ylethoxyimino)propyl]piperazin-1-yl]methanone.

What is the SMILES notation for (3,5-difluorophenyl)-[(2R)-2-(1H-indol-3-ylmethyl)-4-[(2E)-2-(2-morpholin-4-ylethoxyimino)propyl]piperazin-1-yl]methanone?

The canonical SMILES for (3,5-difluorophenyl)-[(2R)-2-(1H-indol-3-ylmethyl)-4-[(2E)-2-(2-morpholin-4-ylethoxyimino)propyl]piperazin-1-yl]methanone is C/C(CN1CCN(C(=O)c2cc(F)cc(F)c2)[C@H](Cc2c[nH]c3ccccc23)C1)=N\OCCN1CCOCC1.

What is the InChIKey of (3,5-difluorophenyl)-[(2R)-2-(1H-indol-3-ylmethyl)-4-[(2E)-2-(2-morpholin-4-ylethoxyimino)propyl]piperazin-1-yl]methanone?

The InChIKey is NUAYVFNIAQITBV-UMBPSLTKSA-N. The full InChI is InChI=1S/C29H35F2N5O3/c1-21(33-39-13-10-34-8-11-38-12-9-34)19-35-6-7-36(29(37)22-14-24(30)17-25(31)15-22)26(20-35)16-23-18-32-28-5-3-2-4-27(23)28/h2-5,14-15,17-18,26,32H,6-13,16,19-20H2,1H3/b33-21+/t26-/m1/s1.

What are the key properties of (3,5-difluorophenyl)-[(2R)-2-(1H-indol-3-ylmethyl)-4-[(2E)-2-(2-morpholin-4-ylethoxyimino)propyl]piperazin-1-yl]methanone?

(3,5-difluorophenyl)-[(2R)-2-(1H-indol-3-ylmethyl)-4-[(2E)-2-(2-morpholin-4-ylethoxyimino)propyl]piperazin-1-yl]methanone has a molecular weight of 539.63 g/mol, XLogP of 3.54, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3,5-difluorophenyl)-[(2R)-2-(1H-indol-3-ylmethyl)-4-[(2E)-2-(2-morpholin-4-ylethoxyimino)propyl]piperazin-1-yl]methanone is sourced from PubChem (CID 87940120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).