N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxypenta-2,4-dienamide

C21H23Cl2N3O2 — CID 75043326

IUPACN-(1-azabicyclo[2.2.2]octan-3-yl)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxypenta-2,4-dienamide
SMILESCOC(=CC=Cc1cc2cc(Cl)c(Cl)cc2[nH]1)C(=O)NC1CN2CCC1CC2
InChIInChI=1S/C21H23Cl2N3O2/c1-28-20(21(27)25-19-12-26-7-5-13(19)6-8-26)4-2-3-15-9-14-10-16(22)17(23)11-18(14)24-15/h2-4,9-11,13,19,24H,5-8,12H2,1H3,(H,25,27)
InChIKeyDMTRKCFYVGKARW-UHFFFAOYSA-N
MW420.34 g/mol
LogP4.23
Rot. Bonds5

About N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxypenta-2,4-dienamide

N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxypenta-2,4-dienamide (PubChem CID 75043326) has the molecular formula C21H23Cl2N3O2 and a molecular weight of 420.34 g/mol. Its IUPAC name is N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxypenta-2,4-dienamide.

Molecular Properties

Compound NameN-(1-azabicyclo[2.2.2]octan-3-yl)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxypenta-2,4-dienamide
PubChem CID75043326
Molecular FormulaC21H23Cl2N3O2
Molecular Weight420.34 g/mol
Exact Mass419.12
IUPAC NameN-(1-azabicyclo[2.2.2]octan-3-yl)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxypenta-2,4-dienamide
SMILESCOC(=CC=Cc1cc2cc(Cl)c(Cl)cc2[nH]1)C(=O)NC1CN2CCC1CC2
InChIInChI=1S/C21H23Cl2N3O2/c1-28-20(21(27)25-19-12-26-7-5-13(19)6-8-26)4-2-3-15-9-14-10-16(22)17(23)11-18(14)24-15/h2-4,9-11,13,19,24H,5-8,12H2,1H3,(H,25,27)
InChIKeyDMTRKCFYVGKARW-UHFFFAOYSA-N
XLogP4.23
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.34
LogP ≤ 54.23
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 N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxypenta-2,4-dienamide?
The IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxypenta-2,4-dienamide (CID 75043326) is N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxypenta-2,4-dienamide.
What is the SMILES notation for N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxypenta-2,4-dienamide?
The canonical SMILES for N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxypenta-2,4-dienamide is COC(=CC=Cc1cc2cc(Cl)c(Cl)cc2[nH]1)C(=O)NC1CN2CCC1CC2.
What is the InChIKey of N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxypenta-2,4-dienamide?
The InChIKey is DMTRKCFYVGKARW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2N3O2/c1-28-20(21(27)25-19-12-26-7-5-13(19)6-8-26)4-2-3-15-9-14-10-16(22)17(23)11-18(14)24-15/h2-4,9-11,13,19,24H,5-8,12H2,1H3,(H,25,27).
What are the key properties of N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxypenta-2,4-dienamide?
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxypenta-2,4-dienamide has a molecular weight of 420.34 g/mol, XLogP of 4.23, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxypenta-2,4-dienamide is sourced from PubChem (CID 75043326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).