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

C21H23Cl2N3O2 — CID 44533205

IUPAC(2Z,4E)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxypenta-2,4-dienamide
SMILESCO/C(=C\C=C\c1cc2cc(Cl)c(Cl)cc2[nH]1)C(=O)N[C@H]1CN2CCC1CC2
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)/b3-2+,20-4-/t19-/m0/s1
InChIKeyDMTRKCFYVGKARW-GSXPTJSQSA-N
MW420.34 g/mol
LogP4.23
Rot. Bonds5

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

(2Z,4E)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxypenta-2,4-dienamide (PubChem CID 44533205) has the molecular formula C21H23Cl2N3O2 and a molecular weight of 420.34 g/mol. Its IUPAC name is (2Z,4E)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxypenta-2,4-dienamide.

Molecular Properties

Compound Name(2Z,4E)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxypenta-2,4-dienamide
PubChem CID44533205
Molecular FormulaC21H23Cl2N3O2
Molecular Weight420.34 g/mol
Exact Mass419.12
IUPAC Name(2Z,4E)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxypenta-2,4-dienamide
SMILESCO/C(=C\C=C\c1cc2cc(Cl)c(Cl)cc2[nH]1)C(=O)N[C@H]1CN2CCC1CC2
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)/b3-2+,20-4-/t19-/m0/s1
InChIKeyDMTRKCFYVGKARW-GSXPTJSQSA-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 (2Z,4E)-N-[(3R)-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 (2Z,4E)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxypenta-2,4-dienamide (CID 44533205) is (2Z,4E)-N-[(3R)-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 (2Z,4E)-N-[(3R)-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 (2Z,4E)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxypenta-2,4-dienamide is CO/C(=C\C=C\c1cc2cc(Cl)c(Cl)cc2[nH]1)C(=O)N[C@H]1CN2CCC1CC2.
What is the InChIKey of (2Z,4E)-N-[(3R)-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-GSXPTJSQSA-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)/b3-2+,20-4-/t19-/m0/s1.
What are the key properties of (2Z,4E)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxypenta-2,4-dienamide?
(2Z,4E)-N-[(3R)-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 (2Z,4E)-N-[(3R)-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 44533205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).