(2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-(2-piperidin-1-ylethyl)penta-2,4-dienamide

C21H25Cl2N3O2 — CID 44533119

IUPAC(2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-(2-piperidin-1-ylethyl)penta-2,4-dienamide
SMILESCO/C(=C\C=C\c1cc2cc(Cl)c(Cl)cc2[nH]1)C(=O)NCCN1CCCCC1
InChIInChI=1S/C21H25Cl2N3O2/c1-28-20(21(27)24-8-11-26-9-3-2-4-10-26)7-5-6-16-12-15-13-17(22)18(23)14-19(15)25-16/h5-7,12-14,25H,2-4,8-11H2,1H3,(H,24,27)/b6-5+,20-7-
InChIKeyOYXNUCBYFCBPOS-NIGQNHAHSA-N
MW422.36 g/mol
LogP4.62
Rot. Bonds7

About (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-(2-piperidin-1-ylethyl)penta-2,4-dienamide

(2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-(2-piperidin-1-ylethyl)penta-2,4-dienamide (PubChem CID 44533119) has the molecular formula C21H25Cl2N3O2 and a molecular weight of 422.36 g/mol. Its IUPAC name is (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-(2-piperidin-1-ylethyl)penta-2,4-dienamide.

Molecular Properties

Compound Name(2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-(2-piperidin-1-ylethyl)penta-2,4-dienamide
PubChem CID44533119
Molecular FormulaC21H25Cl2N3O2
Molecular Weight422.36 g/mol
Exact Mass421.13
IUPAC Name(2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-(2-piperidin-1-ylethyl)penta-2,4-dienamide
SMILESCO/C(=C\C=C\c1cc2cc(Cl)c(Cl)cc2[nH]1)C(=O)NCCN1CCCCC1
InChIInChI=1S/C21H25Cl2N3O2/c1-28-20(21(27)24-8-11-26-9-3-2-4-10-26)7-5-6-16-12-15-13-17(22)18(23)14-19(15)25-16/h5-7,12-14,25H,2-4,8-11H2,1H3,(H,24,27)/b6-5+,20-7-
InChIKeyOYXNUCBYFCBPOS-NIGQNHAHSA-N
XLogP4.62
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.36
LogP ≤ 54.62
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)-2-methoxy-N-(2-piperidin-1-ylethyl)penta-2,4-dienamide?
The IUPAC name of (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-(2-piperidin-1-ylethyl)penta-2,4-dienamide (CID 44533119) is (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-(2-piperidin-1-ylethyl)penta-2,4-dienamide.
What is the SMILES notation for (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-(2-piperidin-1-ylethyl)penta-2,4-dienamide?
The canonical SMILES for (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-(2-piperidin-1-ylethyl)penta-2,4-dienamide is CO/C(=C\C=C\c1cc2cc(Cl)c(Cl)cc2[nH]1)C(=O)NCCN1CCCCC1.
What is the InChIKey of (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-(2-piperidin-1-ylethyl)penta-2,4-dienamide?
The InChIKey is OYXNUCBYFCBPOS-NIGQNHAHSA-N. The full InChI is InChI=1S/C21H25Cl2N3O2/c1-28-20(21(27)24-8-11-26-9-3-2-4-10-26)7-5-6-16-12-15-13-17(22)18(23)14-19(15)25-16/h5-7,12-14,25H,2-4,8-11H2,1H3,(H,24,27)/b6-5+,20-7-.
What are the key properties of (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-(2-piperidin-1-ylethyl)penta-2,4-dienamide?
(2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-(2-piperidin-1-ylethyl)penta-2,4-dienamide has a molecular weight of 422.36 g/mol, XLogP of 4.62, 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)-2-methoxy-N-(2-piperidin-1-ylethyl)penta-2,4-dienamide is sourced from PubChem (CID 44533119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).