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

C21H27Cl2N3O2 — CID 44533142

IUPAC(2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methoxypenta-2,4-dienamide
SMILESCO/C(=C\C=C\c1cc2cc(Cl)c(Cl)cc2[nH]1)C(=O)NCC(C)(C)CN(C)C
InChIInChI=1S/C21H27Cl2N3O2/c1-21(2,13-26(3)4)12-24-20(27)19(28-5)8-6-7-15-9-14-10-16(22)17(23)11-18(14)25-15/h6-11,25H,12-13H2,1-5H3,(H,24,27)/b7-6+,19-8-
InChIKeyQPEFHPVNVXEUSM-XWTWHVSOSA-N
MW424.37 g/mol
LogP4.72
Rot. Bonds8

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

(2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methoxypenta-2,4-dienamide (PubChem CID 44533142) has the molecular formula C21H27Cl2N3O2 and a molecular weight of 424.37 g/mol. Its IUPAC name is (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methoxypenta-2,4-dienamide.

Molecular Properties

Compound Name(2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methoxypenta-2,4-dienamide
PubChem CID44533142
Molecular FormulaC21H27Cl2N3O2
Molecular Weight424.37 g/mol
Exact Mass423.15
IUPAC Name(2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methoxypenta-2,4-dienamide
SMILESCO/C(=C\C=C\c1cc2cc(Cl)c(Cl)cc2[nH]1)C(=O)NCC(C)(C)CN(C)C
InChIInChI=1S/C21H27Cl2N3O2/c1-21(2,13-26(3)4)12-24-20(27)19(28-5)8-6-7-15-9-14-10-16(22)17(23)11-18(14)25-15/h6-11,25H,12-13H2,1-5H3,(H,24,27)/b7-6+,19-8-
InChIKeyQPEFHPVNVXEUSM-XWTWHVSOSA-N
XLogP4.72
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.37
LogP ≤ 54.72
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-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methoxypenta-2,4-dienamide?
The IUPAC name of (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methoxypenta-2,4-dienamide (CID 44533142) is (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methoxypenta-2,4-dienamide.
What is the SMILES notation for (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methoxypenta-2,4-dienamide?
The canonical SMILES for (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methoxypenta-2,4-dienamide is CO/C(=C\C=C\c1cc2cc(Cl)c(Cl)cc2[nH]1)C(=O)NCC(C)(C)CN(C)C.
What is the InChIKey of (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methoxypenta-2,4-dienamide?
The InChIKey is QPEFHPVNVXEUSM-XWTWHVSOSA-N. The full InChI is InChI=1S/C21H27Cl2N3O2/c1-21(2,13-26(3)4)12-24-20(27)19(28-5)8-6-7-15-9-14-10-16(22)17(23)11-18(14)25-15/h6-11,25H,12-13H2,1-5H3,(H,24,27)/b7-6+,19-8-.
What are the key properties of (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methoxypenta-2,4-dienamide?
(2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methoxypenta-2,4-dienamide has a molecular weight of 424.37 g/mol, XLogP of 4.72, 8 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-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methoxypenta-2,4-dienamide is sourced from PubChem (CID 44533142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).