ethyl (1R)-1-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C24H26N2O4 — CID 122402845

IUPACethyl (1R)-1-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
SMILESCCOC(=O)N1CCc2c([nH]c3ccccc23)[C@H]1/C=C/c1ccc(OC)c(OC)c1
InChIInChI=1S/C24H26N2O4/c1-4-30-24(27)26-14-13-18-17-7-5-6-8-19(17)25-23(18)20(26)11-9-16-10-12-21(28-2)22(15-16)29-3/h5-12,15,20,25H,4,13-14H2,1-3H3/b11-9+/t20-/m1/s1
InChIKeyIDIMKEMYEULHBR-WAEYIKQSSA-N
MW406.48 g/mol
LogP4.95
Rot. Bonds5

About ethyl (1R)-1-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

ethyl (1R)-1-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 122402845) has the molecular formula C24H26N2O4 and a molecular weight of 406.48 g/mol. Its IUPAC name is ethyl (1R)-1-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

Compound Nameethyl (1R)-1-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
PubChem CID122402845
Molecular FormulaC24H26N2O4
Molecular Weight406.48 g/mol
Exact Mass406.19
IUPAC Nameethyl (1R)-1-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
SMILESCCOC(=O)N1CCc2c([nH]c3ccccc23)[C@H]1/C=C/c1ccc(OC)c(OC)c1
InChIInChI=1S/C24H26N2O4/c1-4-30-24(27)26-14-13-18-17-7-5-6-8-19(17)25-23(18)20(26)11-9-16-10-12-21(28-2)22(15-16)29-3/h5-12,15,20,25H,4,13-14H2,1-3H3/b11-9+/t20-/m1/s1
InChIKeyIDIMKEMYEULHBR-WAEYIKQSSA-N
XLogP4.95
TPSA63.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (1R)-1-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 1-(2-phenylethynyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 132523369
1-[(1R)-1-(2,5-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone
CID 2244550
1-[(1R)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one
CID 94208009
(3,4-dimethoxyphenyl)-[(1S)-1-(4-methylsulfanylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
CID 92730448
(3,4-dimethoxyphenyl)-[(1R)-1-(4-methylsulfanylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
CID 92730449
1-[(1R)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-1-one
CID 92730443
1-[(1S)-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-1-one
CID 92730348
methyl (1S)-1-(3-methoxy-3-oxopropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 102517695
methyl 1-(cyanomethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 10084434
2-(3,4-dimethoxyphenyl)-1-(2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-3-yl)ethanone
CID 84581794
1-[(1S)-1-(4-methoxy-3-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]but-2-yn-1-one
CID 42121851
[5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1R)-1-[(E)-pent-1-enyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 102422352

Frequently Asked Questions

What is the IUPAC name of ethyl (1R)-1-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The IUPAC name of ethyl (1R)-1-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 122402845) is ethyl (1R)-1-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.
What is the SMILES notation for ethyl (1R)-1-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The canonical SMILES for ethyl (1R)-1-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is CCOC(=O)N1CCc2c([nH]c3ccccc23)[C@H]1/C=C/c1ccc(OC)c(OC)c1.
What is the InChIKey of ethyl (1R)-1-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The InChIKey is IDIMKEMYEULHBR-WAEYIKQSSA-N. The full InChI is InChI=1S/C24H26N2O4/c1-4-30-24(27)26-14-13-18-17-7-5-6-8-19(17)25-23(18)20(26)11-9-16-10-12-21(28-2)22(15-16)29-3/h5-12,15,20,25H,4,13-14H2,1-3H3/b11-9+/t20-/m1/s1.
What are the key properties of ethyl (1R)-1-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
ethyl (1R)-1-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 406.48 g/mol, XLogP of 4.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R)-1-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 122402845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).