(2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-(5-methoxy-3-pyridinyl)penta-2,4-dienamide

C20H17Cl2N3O3 — CID 20795149

IUPAC(2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-(5-methoxy-3-pyridinyl)penta-2,4-dienamide
SMILESCO/C(=C\C=C\c1cc2cc(Cl)c(Cl)cc2[nH]1)C(=O)Nc1cncc(OC)c1
InChIInChI=1S/C20H17Cl2N3O3/c1-27-15-8-14(10-23-11-15)25-20(26)19(28-2)5-3-4-13-6-12-7-16(21)17(22)9-18(12)24-13/h3-11,24H,1-2H3,(H,25,26)/b4-3+,19-5-
InChIKeyYOOHHIIAQIEANZ-GAWKTNFTSA-N
MW418.28 g/mol
LogP5.06
Rot. Bonds6

About (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-(5-methoxy-3-pyridinyl)penta-2,4-dienamide

(2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-(5-methoxy-3-pyridinyl)penta-2,4-dienamide (PubChem CID 20795149) has the molecular formula C20H17Cl2N3O3 and a molecular weight of 418.28 g/mol. Its IUPAC name is (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-(5-methoxy-3-pyridinyl)penta-2,4-dienamide.

Molecular Properties

Compound Name(2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-(5-methoxy-3-pyridinyl)penta-2,4-dienamide
PubChem CID20795149
Molecular FormulaC20H17Cl2N3O3
Molecular Weight418.28 g/mol
Exact Mass417.06
IUPAC Name(2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-(5-methoxy-3-pyridinyl)penta-2,4-dienamide
SMILESCO/C(=C\C=C\c1cc2cc(Cl)c(Cl)cc2[nH]1)C(=O)Nc1cncc(OC)c1
InChIInChI=1S/C20H17Cl2N3O3/c1-27-15-8-14(10-23-11-15)25-20(26)19(28-2)5-3-4-13-6-12-7-16(21)17(22)9-18(12)24-13/h3-11,24H,1-2H3,(H,25,26)/b4-3+,19-5-
InChIKeyYOOHHIIAQIEANZ-GAWKTNFTSA-N
XLogP5.06
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.28
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(5-methoxy-3-pyridinyl)penta-2,4-dienamide?
The IUPAC name of (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-(5-methoxy-3-pyridinyl)penta-2,4-dienamide (CID 20795149) is (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-(5-methoxy-3-pyridinyl)penta-2,4-dienamide.
What is the SMILES notation for (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-(5-methoxy-3-pyridinyl)penta-2,4-dienamide?
The canonical SMILES for (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-(5-methoxy-3-pyridinyl)penta-2,4-dienamide is CO/C(=C\C=C\c1cc2cc(Cl)c(Cl)cc2[nH]1)C(=O)Nc1cncc(OC)c1.
What is the InChIKey of (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-(5-methoxy-3-pyridinyl)penta-2,4-dienamide?
The InChIKey is YOOHHIIAQIEANZ-GAWKTNFTSA-N. The full InChI is InChI=1S/C20H17Cl2N3O3/c1-27-15-8-14(10-23-11-15)25-20(26)19(28-2)5-3-4-13-6-12-7-16(21)17(22)9-18(12)24-13/h3-11,24H,1-2H3,(H,25,26)/b4-3+,19-5-.
What are the key properties of (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-(5-methoxy-3-pyridinyl)penta-2,4-dienamide?
(2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-(5-methoxy-3-pyridinyl)penta-2,4-dienamide has a molecular weight of 418.28 g/mol, XLogP of 5.06, 6 rotatable bonds, 2 hydrogen bond donors, and 4 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-(5-methoxy-3-pyridinyl)penta-2,4-dienamide is sourced from PubChem (CID 20795149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).