[(2Z)-3,7-dimethylocta-2,6-dienyl] 1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C22H28N2O2 — CID 45109035

IUPAC[(2Z)-3,7-dimethylocta-2,6-dienyl] 1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
SMILESCC(C)=CCC/C(C)=C\COC(=O)N1CCc2c([nH]c3ccccc23)C1
InChIInChI=1S/C22H28N2O2/c1-16(2)7-6-8-17(3)12-14-26-22(25)24-13-11-19-18-9-4-5-10-20(18)23-21(19)15-24/h4-5,7,9-10,12,23H,6,8,11,13-15H2,1-3H3/b17-12-
InChIKeyZKGYBAZNGYWOLI-ATVHPVEESA-N
MW352.48 g/mol
LogP5.36
Rot. Bonds5

About [(2Z)-3,7-dimethylocta-2,6-dienyl] 1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

[(2Z)-3,7-dimethylocta-2,6-dienyl] 1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 45109035) has the molecular formula C22H28N2O2 and a molecular weight of 352.48 g/mol. Its IUPAC name is [(2Z)-3,7-dimethylocta-2,6-dienyl] 1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

Compound Name[(2Z)-3,7-dimethylocta-2,6-dienyl] 1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
PubChem CID45109035
Molecular FormulaC22H28N2O2
Molecular Weight352.48 g/mol
Exact Mass352.22
IUPAC Name[(2Z)-3,7-dimethylocta-2,6-dienyl] 1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
SMILESCC(C)=CCC/C(C)=C\COC(=O)N1CCc2c([nH]c3ccccc23)C1
InChIInChI=1S/C22H28N2O2/c1-16(2)7-6-8-17(3)12-14-26-22(25)24-13-11-19-18-9-4-5-10-20(18)23-21(19)15-24/h4-5,7,9-10,12,23H,6,8,11,13-15H2,1-3H3/b17-12-
InChIKeyZKGYBAZNGYWOLI-ATVHPVEESA-N
XLogP5.36
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.48
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(2Z)-3,7-dimethylocta-2,6-dienyl] 1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate with MolForge

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Related Compounds

2-[2-(diethylamino)ethoxy]ethyl 1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 6734862
2-hydroxyethyl 1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate
CID 79346688
3-phenoxy-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one
CID 110867183
methyl 1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate
CID 23883966
ethyl 6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 113090109
6-(2,5-dimethylpyrrol-1-yl)-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)hexan-1-one
CID 110207363
1-[2,4-dimethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)-1H-pyrrol-3-yl]ethanone
CID 146123223
2-piperidin-1-yl-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone
CID 166309093
morpholin-4-yl(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
CID 110874353
3,7-dimethylocta-2,6-dienyl 2-oxo-2-phenylacetate
CID 140658272
2-[2-oxo-2-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethyl]benzoic acid
CID 71753330
(3-methoxyphenyl)-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
CID 11594688

Frequently Asked Questions

What is the IUPAC name of [(2Z)-3,7-dimethylocta-2,6-dienyl] 1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The IUPAC name of [(2Z)-3,7-dimethylocta-2,6-dienyl] 1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 45109035) is [(2Z)-3,7-dimethylocta-2,6-dienyl] 1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.
What is the SMILES notation for [(2Z)-3,7-dimethylocta-2,6-dienyl] 1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The canonical SMILES for [(2Z)-3,7-dimethylocta-2,6-dienyl] 1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is CC(C)=CCC/C(C)=C\COC(=O)N1CCc2c([nH]c3ccccc23)C1.
What is the InChIKey of [(2Z)-3,7-dimethylocta-2,6-dienyl] 1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The InChIKey is ZKGYBAZNGYWOLI-ATVHPVEESA-N. The full InChI is InChI=1S/C22H28N2O2/c1-16(2)7-6-8-17(3)12-14-26-22(25)24-13-11-19-18-9-4-5-10-20(18)23-21(19)15-24/h4-5,7,9-10,12,23H,6,8,11,13-15H2,1-3H3/b17-12-.
What are the key properties of [(2Z)-3,7-dimethylocta-2,6-dienyl] 1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
[(2Z)-3,7-dimethylocta-2,6-dienyl] 1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 352.48 g/mol, XLogP of 5.36, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z)-3,7-dimethylocta-2,6-dienyl] 1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 45109035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).