(2Z,4E)-N-[3-[4-[3-[2-(3-benzoylanilino)-2-oxoethoxy]phenyl]piperazin-1-yl]propyl]-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxypenta-2,4-dienamide

C42H41Cl2N5O5 — CID 44533547

About (2Z,4E)-N-[3-[4-[3-[2-(3-benzoylanilino)-2-oxoethoxy]phenyl]piperazin-1-yl]propyl]-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxypenta-2,4-dienamide

(2Z,4E)-N-[3-[4-[3-[2-(3-benzoylanilino)-2-oxoethoxy]phenyl]piperazin-1-yl]propyl]-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxypenta-2,4-dienamide (PubChem CID 44533547) has the molecular formula C42H41Cl2N5O5 and a molecular weight of 766.73 g/mol. Its IUPAC name is (2Z,4E)-N-[3-[4-[3-[2-(3-benzoylanilino)-2-oxoethoxy]phenyl]piperazin-1-yl]propyl]-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxypenta-2,4-dienamide.

Molecular Properties

• Compound Name: (2Z,4E)-N-[3-[4-[3-[2-(3-benzoylanilino)-2-oxoethoxy]phenyl]piperazin-1-yl]propyl]-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxypenta-2,4-dienamide
• PubChem CID: 44533547
• Molecular Formula: C42H41Cl2N5O5
• Molecular Weight: 766.73 g/mol
• Exact Mass: 765.25
• IUPAC Name: (2Z,4E)-N-[3-[4-[3-[2-(3-benzoylanilino)-2-oxoethoxy]phenyl]piperazin-1-yl]propyl]-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxypenta-2,4-dienamide
• SMILES: CO/C(=C\C=C\c1cc2cc(Cl)c(Cl)cc2[nH]1)C(=O)NCCCN1CCN(c2cccc(OCC(=O)Nc3cccc(C(=O)c4ccccc4)c3)c2)CC1
• InChI: InChI=1S/C42H41Cl2N5O5/c1-53-39(16-6-13-32-24-31-25-36(43)37(44)27-38(31)46-32)42(52)45-17-8-18-48-19-21-49(22-20-48)34-14-7-15-35(26-34)54-28-40(50)47-33-12-5-11-30(23-33)41(51)29-9-3-2-4-10-29/h2-7,9-16,23-27,46H,8,17-22,28H2,1H3,(H,45,52)(H,47,50)/b13-6+,39-16-
• InChIKey: FSADQNMMWTXQIP-WBAVYHETSA-N
• XLogP: 7.60
• TPSA: 116.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.73
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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)-N-[3-[4-[3-[2-(3-benzoylanilino)-2-oxoethoxy]phenyl]piperazin-1-yl]propyl]-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxypenta-2,4-dienamide?

The IUPAC name of (2Z,4E)-N-[3-[4-[3-[2-(3-benzoylanilino)-2-oxoethoxy]phenyl]piperazin-1-yl]propyl]-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxypenta-2,4-dienamide (CID 44533547) is (2Z,4E)-N-[3-[4-[3-[2-(3-benzoylanilino)-2-oxoethoxy]phenyl]piperazin-1-yl]propyl]-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxypenta-2,4-dienamide.

What is the SMILES notation for (2Z,4E)-N-[3-[4-[3-[2-(3-benzoylanilino)-2-oxoethoxy]phenyl]piperazin-1-yl]propyl]-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxypenta-2,4-dienamide?

The canonical SMILES for (2Z,4E)-N-[3-[4-[3-[2-(3-benzoylanilino)-2-oxoethoxy]phenyl]piperazin-1-yl]propyl]-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxypenta-2,4-dienamide is CO/C(=C\C=C\c1cc2cc(Cl)c(Cl)cc2[nH]1)C(=O)NCCCN1CCN(c2cccc(OCC(=O)Nc3cccc(C(=O)c4ccccc4)c3)c2)CC1.

What is the InChIKey of (2Z,4E)-N-[3-[4-[3-[2-(3-benzoylanilino)-2-oxoethoxy]phenyl]piperazin-1-yl]propyl]-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxypenta-2,4-dienamide?

The InChIKey is FSADQNMMWTXQIP-WBAVYHETSA-N. The full InChI is InChI=1S/C42H41Cl2N5O5/c1-53-39(16-6-13-32-24-31-25-36(43)37(44)27-38(31)46-32)42(52)45-17-8-18-48-19-21-49(22-20-48)34-14-7-15-35(26-34)54-28-40(50)47-33-12-5-11-30(23-33)41(51)29-9-3-2-4-10-29/h2-7,9-16,23-27,46H,8,17-22,28H2,1H3,(H,45,52)(H,47,50)/b13-6+,39-16-.

What are the key properties of (2Z,4E)-N-[3-[4-[3-[2-(3-benzoylanilino)-2-oxoethoxy]phenyl]piperazin-1-yl]propyl]-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxypenta-2,4-dienamide?

(2Z,4E)-N-[3-[4-[3-[2-(3-benzoylanilino)-2-oxoethoxy]phenyl]piperazin-1-yl]propyl]-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxypenta-2,4-dienamide has a molecular weight of 766.73 g/mol, XLogP of 7.60, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z,4E)-N-[3-[4-[3-[2-(3-benzoylanilino)-2-oxoethoxy]phenyl]piperazin-1-yl]propyl]-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxypenta-2,4-dienamide is sourced from PubChem (CID 44533547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).