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

C27H29Cl3N4O2 — CID 22397580

IUPAC(2Z,4E)-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxypenta-2,4-dienamide
SMILESCO/C(=C\C=C\c1cc2cc(Cl)c(Cl)cc2[nH]1)C(=O)NCCCN1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C27H29Cl3N4O2/c1-36-26(8-3-6-21-15-19-16-23(29)24(30)18-25(19)32-21)27(35)31-9-4-10-33-11-13-34(14-12-33)22-7-2-5-20(28)17-22/h2-3,5-8,15-18,32H,4,9-14H2,1H3,(H,31,35)/b6-3+,26-8-
InChIKeyNSBQENQQQQIUNL-CYWZBKSPSA-N
MW547.91 g/mol
LogP6.00
Rot. Bonds9

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

(2Z,4E)-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxypenta-2,4-dienamide (PubChem CID 22397580) has the molecular formula C27H29Cl3N4O2 and a molecular weight of 547.91 g/mol. Its IUPAC name is (2Z,4E)-N-[3-[4-(3-chlorophenyl)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-chlorophenyl)piperazin-1-yl]propyl]-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxypenta-2,4-dienamide
PubChem CID22397580
Molecular FormulaC27H29Cl3N4O2
Molecular Weight547.91 g/mol
Exact Mass546.14
IUPAC Name(2Z,4E)-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxypenta-2,4-dienamide
SMILESCO/C(=C\C=C\c1cc2cc(Cl)c(Cl)cc2[nH]1)C(=O)NCCCN1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C27H29Cl3N4O2/c1-36-26(8-3-6-21-15-19-16-23(29)24(30)18-25(19)32-21)27(35)31-9-4-10-33-11-13-34(14-12-33)22-7-2-5-20(28)17-22/h2-3,5-8,15-18,32H,4,9-14H2,1H3,(H,31,35)/b6-3+,26-8-
InChIKeyNSBQENQQQQIUNL-CYWZBKSPSA-N
XLogP6.00
TPSA60.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.91
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

Analyze (2Z,4E)-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxypenta-2,4-dienamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-N-[3-[4-(3-chlorophenyl)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-chlorophenyl)piperazin-1-yl]propyl]-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxypenta-2,4-dienamide (CID 22397580) is (2Z,4E)-N-[3-[4-(3-chlorophenyl)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-chlorophenyl)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-chlorophenyl)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(Cl)c2)CC1.
What is the InChIKey of (2Z,4E)-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxypenta-2,4-dienamide?
The InChIKey is NSBQENQQQQIUNL-CYWZBKSPSA-N. The full InChI is InChI=1S/C27H29Cl3N4O2/c1-36-26(8-3-6-21-15-19-16-23(29)24(30)18-25(19)32-21)27(35)31-9-4-10-33-11-13-34(14-12-33)22-7-2-5-20(28)17-22/h2-3,5-8,15-18,32H,4,9-14H2,1H3,(H,31,35)/b6-3+,26-8-.
What are the key properties of (2Z,4E)-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxypenta-2,4-dienamide?
(2Z,4E)-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxypenta-2,4-dienamide has a molecular weight of 547.91 g/mol, XLogP of 6.00, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxypenta-2,4-dienamide is sourced from PubChem (CID 22397580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).