(2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]penta-2,4-dienamide

C25H28Cl2N6O2 — CID 10346423

About (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]penta-2,4-dienamide

(2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]penta-2,4-dienamide (PubChem CID 10346423) has the molecular formula C25H28Cl2N6O2 and a molecular weight of 515.45 g/mol. Its IUPAC name is (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]penta-2,4-dienamide.

Molecular Properties

• Compound Name: (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]penta-2,4-dienamide
• PubChem CID: 10346423
• Molecular Formula: C25H28Cl2N6O2
• Molecular Weight: 515.45 g/mol
• Exact Mass: 514.17
• IUPAC Name: (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]penta-2,4-dienamide
• SMILES: CO/C(=C\C=C\c1cc2cc(Cl)c(Cl)cc2[nH]1)C(=O)NCCCN1CCN(c2ncccn2)CC1
• InChI: InChI=1S/C25H28Cl2N6O2/c1-35-23(6-2-5-19-15-18-16-20(26)21(27)17-22(18)31-19)24(34)28-9-4-10-32-11-13-33(14-12-32)25-29-7-3-8-30-25/h2-3,5-8,15-17,31H,4,9-14H2,1H3,(H,28,34)/b5-2+,23-6-
• InChIKey: MJDINJZUFSVWFM-RZJIVJKBSA-N
• XLogP: 4.14
• TPSA: 86.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.45
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]penta-2,4-dienamide?

The IUPAC name of (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]penta-2,4-dienamide (CID 10346423) is (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]penta-2,4-dienamide.

What is the SMILES notation for (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]penta-2,4-dienamide?

The canonical SMILES for (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]penta-2,4-dienamide is CO/C(=C\C=C\c1cc2cc(Cl)c(Cl)cc2[nH]1)C(=O)NCCCN1CCN(c2ncccn2)CC1.

What is the InChIKey of (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]penta-2,4-dienamide?

The InChIKey is MJDINJZUFSVWFM-RZJIVJKBSA-N. The full InChI is InChI=1S/C25H28Cl2N6O2/c1-35-23(6-2-5-19-15-18-16-20(26)21(27)17-22(18)31-19)24(34)28-9-4-10-32-11-13-33(14-12-32)25-29-7-3-8-30-25/h2-3,5-8,15-17,31H,4,9-14H2,1H3,(H,28,34)/b5-2+,23-6-.

What are the key properties of (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]penta-2,4-dienamide?

(2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]penta-2,4-dienamide has a molecular weight of 515.45 g/mol, XLogP of 4.14, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]penta-2,4-dienamide is sourced from PubChem (CID 10346423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).