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

C26H29Cl2N5O2 — CID 44533316

IUPAC(2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[3-(4-pyridin-4-ylpiperazin-1-yl)propyl]penta-2,4-dienamide
SMILESCO/C(=C\C=C\c1cc2cc(Cl)c(Cl)cc2[nH]1)C(=O)NCCCN1CCN(c2ccncc2)CC1
InChIInChI=1S/C26H29Cl2N5O2/c1-35-25(5-2-4-20-16-19-17-22(27)23(28)18-24(19)31-20)26(34)30-8-3-11-32-12-14-33(15-13-32)21-6-9-29-10-7-21/h2,4-7,9-10,16-18,31H,3,8,11-15H2,1H3,(H,30,34)/b4-2+,25-5-
InChIKeyZMUIBDKQGDLRIH-FWPKSBLBSA-N
MW514.46 g/mol
LogP4.74
Rot. Bonds9

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

(2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[3-(4-pyridin-4-ylpiperazin-1-yl)propyl]penta-2,4-dienamide (PubChem CID 44533316) has the molecular formula C26H29Cl2N5O2 and a molecular weight of 514.46 g/mol. Its IUPAC name is (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[3-(4-pyridin-4-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-pyridin-4-ylpiperazin-1-yl)propyl]penta-2,4-dienamide
PubChem CID44533316
Molecular FormulaC26H29Cl2N5O2
Molecular Weight514.46 g/mol
Exact Mass513.17
IUPAC Name(2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[3-(4-pyridin-4-ylpiperazin-1-yl)propyl]penta-2,4-dienamide
SMILESCO/C(=C\C=C\c1cc2cc(Cl)c(Cl)cc2[nH]1)C(=O)NCCCN1CCN(c2ccncc2)CC1
InChIInChI=1S/C26H29Cl2N5O2/c1-35-25(5-2-4-20-16-19-17-22(27)23(28)18-24(19)31-20)26(34)30-8-3-11-32-12-14-33(15-13-32)21-6-9-29-10-7-21/h2,4-7,9-10,16-18,31H,3,8,11-15H2,1H3,(H,30,34)/b4-2+,25-5-
InChIKeyZMUIBDKQGDLRIH-FWPKSBLBSA-N
XLogP4.74
TPSA73.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.46
LogP ≤ 54.74
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-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[3-(4-pyridin-4-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-pyridin-4-ylpiperazin-1-yl)propyl]penta-2,4-dienamide (CID 44533316) is (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[3-(4-pyridin-4-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-pyridin-4-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-pyridin-4-ylpiperazin-1-yl)propyl]penta-2,4-dienamide is CO/C(=C\C=C\c1cc2cc(Cl)c(Cl)cc2[nH]1)C(=O)NCCCN1CCN(c2ccncc2)CC1.
What is the InChIKey of (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[3-(4-pyridin-4-ylpiperazin-1-yl)propyl]penta-2,4-dienamide?
The InChIKey is ZMUIBDKQGDLRIH-FWPKSBLBSA-N. The full InChI is InChI=1S/C26H29Cl2N5O2/c1-35-25(5-2-4-20-16-19-17-22(27)23(28)18-24(19)31-20)26(34)30-8-3-11-32-12-14-33(15-13-32)21-6-9-29-10-7-21/h2,4-7,9-10,16-18,31H,3,8,11-15H2,1H3,(H,30,34)/b4-2+,25-5-.
What are the key properties of (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[3-(4-pyridin-4-ylpiperazin-1-yl)propyl]penta-2,4-dienamide?
(2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[3-(4-pyridin-4-ylpiperazin-1-yl)propyl]penta-2,4-dienamide has a molecular weight of 514.46 g/mol, XLogP of 4.74, 9 rotatable bonds, 2 hydrogen bond donors, and 5 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-pyridin-4-ylpiperazin-1-yl)propyl]penta-2,4-dienamide is sourced from PubChem (CID 44533316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).