6-chloro-1-(2-ethoxy-4,5-dimethylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

C21H23ClN2O — CID 3337446

IUPAC6-chloro-1-(2-ethoxy-4,5-dimethylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESCCOc1cc(C)c(C)cc1C1NCCc2c1[nH]c1ccc(Cl)cc21
InChIInChI=1S/C21H23ClN2O/c1-4-25-19-10-13(3)12(2)9-17(19)20-21-15(7-8-23-20)16-11-14(22)5-6-18(16)24-21/h5-6,9-11,20,23-24H,4,7-8H2,1-3H3
InChIKeyWSURLHFJVSVEKU-UHFFFAOYSA-N
MW354.88 g/mol
LogP5.07
Rot. Bonds3

About 6-chloro-1-(2-ethoxy-4,5-dimethylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

6-chloro-1-(2-ethoxy-4,5-dimethylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (PubChem CID 3337446) has the molecular formula C21H23ClN2O and a molecular weight of 354.88 g/mol. Its IUPAC name is 6-chloro-1-(2-ethoxy-4,5-dimethylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name6-chloro-1-(2-ethoxy-4,5-dimethylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
PubChem CID3337446
Molecular FormulaC21H23ClN2O
Molecular Weight354.88 g/mol
Exact Mass354.15
IUPAC Name6-chloro-1-(2-ethoxy-4,5-dimethylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESCCOc1cc(C)c(C)cc1C1NCCc2c1[nH]c1ccc(Cl)cc21
InChIInChI=1S/C21H23ClN2O/c1-4-25-19-10-13(3)12(2)9-17(19)20-21-15(7-8-23-20)16-11-14(22)5-6-18(16)24-21/h5-6,9-11,20,23-24H,4,7-8H2,1-3H3
InChIKeyWSURLHFJVSVEKU-UHFFFAOYSA-N
XLogP5.07
TPSA37.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.88
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-chloro-1-(2-ethoxy-4,5-dimethylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole with MolForge

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Related Compounds

1-(5-chloro-2-ethoxy-4-methylphenyl)-6-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3879747
1-(5-chloro-2-ethoxy-3-methylphenyl)-6-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3944415
1-(5-chloro-2-ethoxy-3-methylphenyl)-6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3522427
1-(4-tert-butyl-2,5-dimethoxyphenyl)-6-chloro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3973221
6-chloro-1-(2,3-dimethylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3990172
6-ethoxy-1-(2,4,5-trimethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3583732
6-chloro-1-(2-fluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3549735
6-chloro-1-(3,5-dimethylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3915383
6-chloro-1-(4-propoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 4993316
1-(2-ethoxyphenyl)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3970938
1-(2,3-dichlorophenyl)-6-ethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 4235741
1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 5115366

Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-(2-ethoxy-4,5-dimethylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The IUPAC name of 6-chloro-1-(2-ethoxy-4,5-dimethylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (CID 3337446) is 6-chloro-1-(2-ethoxy-4,5-dimethylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.
What is the SMILES notation for 6-chloro-1-(2-ethoxy-4,5-dimethylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The canonical SMILES for 6-chloro-1-(2-ethoxy-4,5-dimethylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is CCOc1cc(C)c(C)cc1C1NCCc2c1[nH]c1ccc(Cl)cc21.
What is the InChIKey of 6-chloro-1-(2-ethoxy-4,5-dimethylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The InChIKey is WSURLHFJVSVEKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O/c1-4-25-19-10-13(3)12(2)9-17(19)20-21-15(7-8-23-20)16-11-14(22)5-6-18(16)24-21/h5-6,9-11,20,23-24H,4,7-8H2,1-3H3.
What are the key properties of 6-chloro-1-(2-ethoxy-4,5-dimethylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
6-chloro-1-(2-ethoxy-4,5-dimethylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole has a molecular weight of 354.88 g/mol, XLogP of 5.07, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-(2-ethoxy-4,5-dimethylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is sourced from PubChem (CID 3337446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).