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

C26H30Cl2N4O2 — CID 44533623

IUPAC(2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[3-[2-(N-methylanilino)ethylamino]propyl]penta-2,4-dienamide
SMILESCO/C(=C\C=C\c1cc2cc(Cl)c(Cl)cc2[nH]1)C(=O)NCCCNCCN(C)c1ccccc1
InChIInChI=1S/C26H30Cl2N4O2/c1-32(21-9-4-3-5-10-21)15-14-29-12-7-13-30-26(33)25(34-2)11-6-8-20-16-19-17-22(27)23(28)18-24(19)31-20/h3-6,8-11,16-18,29,31H,7,12-15H2,1-2H3,(H,30,33)/b8-6+,25-11-
InChIKeyJVLOQYLODPCWNT-OLANGDPDSA-N
MW501.46 g/mol
LogP5.25
Rot. Bonds12

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

(2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[3-[2-(N-methylanilino)ethylamino]propyl]penta-2,4-dienamide (PubChem CID 44533623) has the molecular formula C26H30Cl2N4O2 and a molecular weight of 501.46 g/mol. Its IUPAC name is (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[3-[2-(N-methylanilino)ethylamino]propyl]penta-2,4-dienamide.

Molecular Properties

Compound Name(2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[3-[2-(N-methylanilino)ethylamino]propyl]penta-2,4-dienamide
PubChem CID44533623
Molecular FormulaC26H30Cl2N4O2
Molecular Weight501.46 g/mol
Exact Mass500.17
IUPAC Name(2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[3-[2-(N-methylanilino)ethylamino]propyl]penta-2,4-dienamide
SMILESCO/C(=C\C=C\c1cc2cc(Cl)c(Cl)cc2[nH]1)C(=O)NCCCNCCN(C)c1ccccc1
InChIInChI=1S/C26H30Cl2N4O2/c1-32(21-9-4-3-5-10-21)15-14-29-12-7-13-30-26(33)25(34-2)11-6-8-20-16-19-17-22(27)23(28)18-24(19)31-20/h3-6,8-11,16-18,29,31H,7,12-15H2,1-2H3,(H,30,33)/b8-6+,25-11-
InChIKeyJVLOQYLODPCWNT-OLANGDPDSA-N
XLogP5.25
TPSA69.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.46
LogP ≤ 55.25
H-Bond Donors ≤ 53
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'}

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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-[2-(N-methylanilino)ethylamino]propyl]penta-2,4-dienamide?
The IUPAC name of (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[3-[2-(N-methylanilino)ethylamino]propyl]penta-2,4-dienamide (CID 44533623) is (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[3-[2-(N-methylanilino)ethylamino]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-[2-(N-methylanilino)ethylamino]propyl]penta-2,4-dienamide?
The canonical SMILES for (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[3-[2-(N-methylanilino)ethylamino]propyl]penta-2,4-dienamide is CO/C(=C\C=C\c1cc2cc(Cl)c(Cl)cc2[nH]1)C(=O)NCCCNCCN(C)c1ccccc1.
What is the InChIKey of (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[3-[2-(N-methylanilino)ethylamino]propyl]penta-2,4-dienamide?
The InChIKey is JVLOQYLODPCWNT-OLANGDPDSA-N. The full InChI is InChI=1S/C26H30Cl2N4O2/c1-32(21-9-4-3-5-10-21)15-14-29-12-7-13-30-26(33)25(34-2)11-6-8-20-16-19-17-22(27)23(28)18-24(19)31-20/h3-6,8-11,16-18,29,31H,7,12-15H2,1-2H3,(H,30,33)/b8-6+,25-11-.
What are the key properties of (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[3-[2-(N-methylanilino)ethylamino]propyl]penta-2,4-dienamide?
(2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[3-[2-(N-methylanilino)ethylamino]propyl]penta-2,4-dienamide has a molecular weight of 501.46 g/mol, XLogP of 5.25, 12 rotatable bonds, 3 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-[3-[2-(N-methylanilino)ethylamino]propyl]penta-2,4-dienamide is sourced from PubChem (CID 44533623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).