(2Z,4E)-5-(5-chloro-1H-indol-2-yl)-N-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propyl]-2-methoxypenta-2,4-dienamide

C28H32Cl2N4O3 — CID 44533369

IUPAC(2Z,4E)-5-(5-chloro-1H-indol-2-yl)-N-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propyl]-2-methoxypenta-2,4-dienamide
SMILESCO/C(=C\C=C\c1cc2cc(Cl)ccc2[nH]1)C(=O)NCCCN1CCN(c2cc(Cl)ccc2OC)CC1
InChIInChI=1S/C28H32Cl2N4O3/c1-36-26-10-8-22(30)19-25(26)34-15-13-33(14-16-34)12-4-11-31-28(35)27(37-2)6-3-5-23-18-20-17-21(29)7-9-24(20)32-23/h3,5-10,17-19,32H,4,11-16H2,1-2H3,(H,31,35)/b5-3+,27-6-
InChIKeyFGVBSWDVNIHGQJ-VBUXNIPYSA-N
MW543.50 g/mol
LogP5.36
Rot. Bonds10

About (2Z,4E)-5-(5-chloro-1H-indol-2-yl)-N-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propyl]-2-methoxypenta-2,4-dienamide

(2Z,4E)-5-(5-chloro-1H-indol-2-yl)-N-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propyl]-2-methoxypenta-2,4-dienamide (PubChem CID 44533369) has the molecular formula C28H32Cl2N4O3 and a molecular weight of 543.50 g/mol. Its IUPAC name is (2Z,4E)-5-(5-chloro-1H-indol-2-yl)-N-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propyl]-2-methoxypenta-2,4-dienamide.

Molecular Properties

Compound Name(2Z,4E)-5-(5-chloro-1H-indol-2-yl)-N-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propyl]-2-methoxypenta-2,4-dienamide
PubChem CID44533369
Molecular FormulaC28H32Cl2N4O3
Molecular Weight543.50 g/mol
Exact Mass542.19
IUPAC Name(2Z,4E)-5-(5-chloro-1H-indol-2-yl)-N-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propyl]-2-methoxypenta-2,4-dienamide
SMILESCO/C(=C\C=C\c1cc2cc(Cl)ccc2[nH]1)C(=O)NCCCN1CCN(c2cc(Cl)ccc2OC)CC1
InChIInChI=1S/C28H32Cl2N4O3/c1-36-26-10-8-22(30)19-25(26)34-15-13-33(14-16-34)12-4-11-31-28(35)27(37-2)6-3-5-23-18-20-17-21(29)7-9-24(20)32-23/h3,5-10,17-19,32H,4,11-16H2,1-2H3,(H,31,35)/b5-3+,27-6-
InChIKeyFGVBSWDVNIHGQJ-VBUXNIPYSA-N
XLogP5.36
TPSA69.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.50
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-5-(5-chloro-1H-indol-2-yl)-N-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propyl]-2-methoxypenta-2,4-dienamide?
The IUPAC name of (2Z,4E)-5-(5-chloro-1H-indol-2-yl)-N-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propyl]-2-methoxypenta-2,4-dienamide (CID 44533369) is (2Z,4E)-5-(5-chloro-1H-indol-2-yl)-N-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propyl]-2-methoxypenta-2,4-dienamide.
What is the SMILES notation for (2Z,4E)-5-(5-chloro-1H-indol-2-yl)-N-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propyl]-2-methoxypenta-2,4-dienamide?
The canonical SMILES for (2Z,4E)-5-(5-chloro-1H-indol-2-yl)-N-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propyl]-2-methoxypenta-2,4-dienamide is CO/C(=C\C=C\c1cc2cc(Cl)ccc2[nH]1)C(=O)NCCCN1CCN(c2cc(Cl)ccc2OC)CC1.
What is the InChIKey of (2Z,4E)-5-(5-chloro-1H-indol-2-yl)-N-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propyl]-2-methoxypenta-2,4-dienamide?
The InChIKey is FGVBSWDVNIHGQJ-VBUXNIPYSA-N. The full InChI is InChI=1S/C28H32Cl2N4O3/c1-36-26-10-8-22(30)19-25(26)34-15-13-33(14-16-34)12-4-11-31-28(35)27(37-2)6-3-5-23-18-20-17-21(29)7-9-24(20)32-23/h3,5-10,17-19,32H,4,11-16H2,1-2H3,(H,31,35)/b5-3+,27-6-.
What are the key properties of (2Z,4E)-5-(5-chloro-1H-indol-2-yl)-N-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propyl]-2-methoxypenta-2,4-dienamide?
(2Z,4E)-5-(5-chloro-1H-indol-2-yl)-N-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propyl]-2-methoxypenta-2,4-dienamide has a molecular weight of 543.50 g/mol, XLogP of 5.36, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-5-(5-chloro-1H-indol-2-yl)-N-[3-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]propyl]-2-methoxypenta-2,4-dienamide is sourced from PubChem (CID 44533369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).