5-bromo-3-(4-ethoxyphenyl)imino-1-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]indol-2-one

C28H29BrN4O3 — CID 4006529

About 5-bromo-3-(4-ethoxyphenyl)imino-1-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]indol-2-one

5-bromo-3-(4-ethoxyphenyl)imino-1-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]indol-2-one (PubChem CID 4006529) has the molecular formula C28H29BrN4O3 and a molecular weight of 549.47 g/mol. Its IUPAC name is 5-bromo-3-(4-ethoxyphenyl)imino-1-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]indol-2-one.

Molecular Properties

• Compound Name: 5-bromo-3-(4-ethoxyphenyl)imino-1-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]indol-2-one
• PubChem CID: 4006529
• Molecular Formula: C28H29BrN4O3
• Molecular Weight: 549.47 g/mol
• Exact Mass: 548.14
• IUPAC Name: 5-bromo-3-(4-ethoxyphenyl)imino-1-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]indol-2-one
• SMILES: CCOc1ccc(/N=C2\C(=O)N(CN3CCN(c4ccc(OC)cc4)CC3)c3ccc(Br)cc32)cc1
• InChI: InChI=1S/C28H29BrN4O3/c1-3-36-24-9-5-21(6-10-24)30-27-25-18-20(29)4-13-26(25)33(28(27)34)19-31-14-16-32(17-15-31)22-7-11-23(35-2)12-8-22/h4-13,18H,3,14-17,19H2,1-2H3/b30-27-
• InChIKey: KLMTYCSATKLJQX-IKPAITLHSA-N
• XLogP: 5.10
• TPSA: 57.61 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.47
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(4-ethoxyphenyl)imino-1-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]indol-2-one?

The IUPAC name of 5-bromo-3-(4-ethoxyphenyl)imino-1-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]indol-2-one (CID 4006529) is 5-bromo-3-(4-ethoxyphenyl)imino-1-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]indol-2-one.

What is the SMILES notation for 5-bromo-3-(4-ethoxyphenyl)imino-1-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]indol-2-one?

The canonical SMILES for 5-bromo-3-(4-ethoxyphenyl)imino-1-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]indol-2-one is CCOc1ccc(/N=C2\C(=O)N(CN3CCN(c4ccc(OC)cc4)CC3)c3ccc(Br)cc32)cc1.

What is the InChIKey of 5-bromo-3-(4-ethoxyphenyl)imino-1-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]indol-2-one?

The InChIKey is KLMTYCSATKLJQX-IKPAITLHSA-N. The full InChI is InChI=1S/C28H29BrN4O3/c1-3-36-24-9-5-21(6-10-24)30-27-25-18-20(29)4-13-26(25)33(28(27)34)19-31-14-16-32(17-15-31)22-7-11-23(35-2)12-8-22/h4-13,18H,3,14-17,19H2,1-2H3/b30-27-.

What are the key properties of 5-bromo-3-(4-ethoxyphenyl)imino-1-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]indol-2-one?

5-bromo-3-(4-ethoxyphenyl)imino-1-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]indol-2-one has a molecular weight of 549.47 g/mol, XLogP of 5.10, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-3-(4-ethoxyphenyl)imino-1-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]indol-2-one is sourced from PubChem (CID 4006529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).