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

C22H27Cl2N3O2 — CID 44533509

IUPAC(2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-N-[(1-ethylpiperidin-3-yl)methyl]-2-methoxypenta-2,4-dienamide
SMILESCCN1CCCC(CNC(=O)/C(=C/C=C/c2cc3cc(Cl)c(Cl)cc3[nH]2)OC)C1
InChIInChI=1S/C22H27Cl2N3O2/c1-3-27-9-5-6-15(14-27)13-25-22(28)21(29-2)8-4-7-17-10-16-11-18(23)19(24)12-20(16)26-17/h4,7-8,10-12,15,26H,3,5-6,9,13-14H2,1-2H3,(H,25,28)/b7-4+,21-8-
InChIKeyDIJWODNRSKJDJF-KACMKLLYSA-N
MW436.38 g/mol
LogP4.87
Rot. Bonds7

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

(2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-N-[(1-ethylpiperidin-3-yl)methyl]-2-methoxypenta-2,4-dienamide (PubChem CID 44533509) has the molecular formula C22H27Cl2N3O2 and a molecular weight of 436.38 g/mol. Its IUPAC name is (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-N-[(1-ethylpiperidin-3-yl)methyl]-2-methoxypenta-2,4-dienamide.

Molecular Properties

Compound Name(2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-N-[(1-ethylpiperidin-3-yl)methyl]-2-methoxypenta-2,4-dienamide
PubChem CID44533509
Molecular FormulaC22H27Cl2N3O2
Molecular Weight436.38 g/mol
Exact Mass435.15
IUPAC Name(2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-N-[(1-ethylpiperidin-3-yl)methyl]-2-methoxypenta-2,4-dienamide
SMILESCCN1CCCC(CNC(=O)/C(=C/C=C/c2cc3cc(Cl)c(Cl)cc3[nH]2)OC)C1
InChIInChI=1S/C22H27Cl2N3O2/c1-3-27-9-5-6-15(14-27)13-25-22(28)21(29-2)8-4-7-17-10-16-11-18(23)19(24)12-20(16)26-17/h4,7-8,10-12,15,26H,3,5-6,9,13-14H2,1-2H3,(H,25,28)/b7-4+,21-8-
InChIKeyDIJWODNRSKJDJF-KACMKLLYSA-N
XLogP4.87
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.38
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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)-N-[(1-ethylpiperidin-3-yl)methyl]-2-methoxypenta-2,4-dienamide?
The IUPAC name of (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-N-[(1-ethylpiperidin-3-yl)methyl]-2-methoxypenta-2,4-dienamide (CID 44533509) is (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-N-[(1-ethylpiperidin-3-yl)methyl]-2-methoxypenta-2,4-dienamide.
What is the SMILES notation for (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-N-[(1-ethylpiperidin-3-yl)methyl]-2-methoxypenta-2,4-dienamide?
The canonical SMILES for (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-N-[(1-ethylpiperidin-3-yl)methyl]-2-methoxypenta-2,4-dienamide is CCN1CCCC(CNC(=O)/C(=C/C=C/c2cc3cc(Cl)c(Cl)cc3[nH]2)OC)C1.
What is the InChIKey of (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-N-[(1-ethylpiperidin-3-yl)methyl]-2-methoxypenta-2,4-dienamide?
The InChIKey is DIJWODNRSKJDJF-KACMKLLYSA-N. The full InChI is InChI=1S/C22H27Cl2N3O2/c1-3-27-9-5-6-15(14-27)13-25-22(28)21(29-2)8-4-7-17-10-16-11-18(23)19(24)12-20(16)26-17/h4,7-8,10-12,15,26H,3,5-6,9,13-14H2,1-2H3,(H,25,28)/b7-4+,21-8-.
What are the key properties of (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-N-[(1-ethylpiperidin-3-yl)methyl]-2-methoxypenta-2,4-dienamide?
(2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-N-[(1-ethylpiperidin-3-yl)methyl]-2-methoxypenta-2,4-dienamide has a molecular weight of 436.38 g/mol, XLogP of 4.87, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-N-[(1-ethylpiperidin-3-yl)methyl]-2-methoxypenta-2,4-dienamide is sourced from PubChem (CID 44533509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).