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

C31H41N5O3 — CID 87940159

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

(3,5-dimethylphenyl)-[(2R)-2-(1H-indol-3-ylmethyl)-4-[(2E)-2-(2-morpholin-4-ylethoxyimino)propyl]piperazin-1-yl]methanone (PubChem CID 87940159) has the molecular formula C31H41N5O3 and a molecular weight of 531.70 g/mol. Its IUPAC name is (3,5-dimethylphenyl)-[(2R)-2-(1H-indol-3-ylmethyl)-4-[(2E)-2-(2-morpholin-4-ylethoxyimino)propyl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: (3,5-dimethylphenyl)-[(2R)-2-(1H-indol-3-ylmethyl)-4-[(2E)-2-(2-morpholin-4-ylethoxyimino)propyl]piperazin-1-yl]methanone
• PubChem CID: 87940159
• Molecular Formula: C31H41N5O3
• Molecular Weight: 531.70 g/mol
• Exact Mass: 531.32
• IUPAC Name: (3,5-dimethylphenyl)-[(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(C)cc(C)c2)[C@H](Cc2c[nH]c3ccccc23)C1)=N\OCCN1CCOCC1
• InChI: InChI=1S/C31H41N5O3/c1-23-16-24(2)18-26(17-23)31(37)36-9-8-35(21-25(3)33-39-15-12-34-10-13-38-14-11-34)22-28(36)19-27-20-32-30-7-5-4-6-29(27)30/h4-7,16-18,20,28,32H,8-15,19,21-22H2,1-3H3/b33-25+/t28-/m1/s1
• InChIKey: JBPMBOHWQCSFLS-LPPMAOQRSA-N
• XLogP: 3.88
• 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	531.70
LogP ≤ 5	3.88
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-dimethylphenyl)-[(2R)-2-(1H-indol-3-ylmethyl)-4-[(2E)-2-(2-morpholin-4-ylethoxyimino)propyl]piperazin-1-yl]methanone?

The IUPAC name of (3,5-dimethylphenyl)-[(2R)-2-(1H-indol-3-ylmethyl)-4-[(2E)-2-(2-morpholin-4-ylethoxyimino)propyl]piperazin-1-yl]methanone (CID 87940159) is (3,5-dimethylphenyl)-[(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-dimethylphenyl)-[(2R)-2-(1H-indol-3-ylmethyl)-4-[(2E)-2-(2-morpholin-4-ylethoxyimino)propyl]piperazin-1-yl]methanone?

The canonical SMILES for (3,5-dimethylphenyl)-[(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(C)cc(C)c2)[C@H](Cc2c[nH]c3ccccc23)C1)=N\OCCN1CCOCC1.

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

The InChIKey is JBPMBOHWQCSFLS-LPPMAOQRSA-N. The full InChI is InChI=1S/C31H41N5O3/c1-23-16-24(2)18-26(17-23)31(37)36-9-8-35(21-25(3)33-39-15-12-34-10-13-38-14-11-34)22-28(36)19-27-20-32-30-7-5-4-6-29(27)30/h4-7,16-18,20,28,32H,8-15,19,21-22H2,1-3H3/b33-25+/t28-/m1/s1.

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

(3,5-dimethylphenyl)-[(2R)-2-(1H-indol-3-ylmethyl)-4-[(2E)-2-(2-morpholin-4-ylethoxyimino)propyl]piperazin-1-yl]methanone has a molecular weight of 531.70 g/mol, XLogP of 3.88, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3,5-dimethylphenyl)-[(2R)-2-(1H-indol-3-ylmethyl)-4-[(2E)-2-(2-morpholin-4-ylethoxyimino)propyl]piperazin-1-yl]methanone is sourced from PubChem (CID 87940159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).