(2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]penta-2,4-dienamide

C22H25Cl2N3O2 — CID 10388191

IUPAC(2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]penta-2,4-dienamide
SMILESCO/C(=C\C=C\c1cc2cc(Cl)c(Cl)cc2[nH]1)C(=O)NC1C[C@H]2CC[C@@H](C1)N2C
InChIInChI=1S/C22H25Cl2N3O2/c1-27-16-6-7-17(27)11-15(10-16)26-22(28)21(29-2)5-3-4-14-8-13-9-18(23)19(24)12-20(13)25-14/h3-5,8-9,12,15-17,25H,6-7,10-11H2,1-2H3,(H,26,28)/b4-3+,21-5-/t15?,16-,17+
InChIKeyAFQWTODAHLZPFL-MYGQRMOZSA-N
MW434.37 g/mol
LogP4.76
Rot. Bonds5

About (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]penta-2,4-dienamide

(2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]penta-2,4-dienamide (PubChem CID 10388191) has the molecular formula C22H25Cl2N3O2 and a molecular weight of 434.37 g/mol. Its IUPAC name is (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]penta-2,4-dienamide.

Molecular Properties

Compound Name(2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]penta-2,4-dienamide
PubChem CID10388191
Molecular FormulaC22H25Cl2N3O2
Molecular Weight434.37 g/mol
Exact Mass433.13
IUPAC Name(2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]penta-2,4-dienamide
SMILESCO/C(=C\C=C\c1cc2cc(Cl)c(Cl)cc2[nH]1)C(=O)NC1C[C@H]2CC[C@@H](C1)N2C
InChIInChI=1S/C22H25Cl2N3O2/c1-27-16-6-7-17(27)11-15(10-16)26-22(28)21(29-2)5-3-4-14-8-13-9-18(23)19(24)12-20(13)25-14/h3-5,8-9,12,15-17,25H,6-7,10-11H2,1-2H3,(H,26,28)/b4-3+,21-5-/t15?,16-,17+
InChIKeyAFQWTODAHLZPFL-MYGQRMOZSA-N
XLogP4.76
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.37
LogP ≤ 54.76
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)-2-methoxy-N-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]penta-2,4-dienamide?
The IUPAC name of (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]penta-2,4-dienamide (CID 10388191) is (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]penta-2,4-dienamide.
What is the SMILES notation for (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]penta-2,4-dienamide?
The canonical SMILES for (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]penta-2,4-dienamide is CO/C(=C\C=C\c1cc2cc(Cl)c(Cl)cc2[nH]1)C(=O)NC1C[C@H]2CC[C@@H](C1)N2C.
What is the InChIKey of (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]penta-2,4-dienamide?
The InChIKey is AFQWTODAHLZPFL-MYGQRMOZSA-N. The full InChI is InChI=1S/C22H25Cl2N3O2/c1-27-16-6-7-17(27)11-15(10-16)26-22(28)21(29-2)5-3-4-14-8-13-9-18(23)19(24)12-20(13)25-14/h3-5,8-9,12,15-17,25H,6-7,10-11H2,1-2H3,(H,26,28)/b4-3+,21-5-/t15?,16-,17+.
What are the key properties of (2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]penta-2,4-dienamide?
(2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]penta-2,4-dienamide has a molecular weight of 434.37 g/mol, XLogP of 4.76, 5 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)-2-methoxy-N-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]penta-2,4-dienamide is sourced from PubChem (CID 10388191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).