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

C20H20ClFN2O — CID 3944415

IUPAC1-(5-chloro-2-ethoxy-3-methylphenyl)-6-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESCCOc1c(C)cc(Cl)cc1C1NCCc2c1[nH]c1ccc(F)cc21
InChIInChI=1S/C20H20ClFN2O/c1-3-25-20-11(2)8-12(21)9-16(20)18-19-14(6-7-23-18)15-10-13(22)4-5-17(15)24-19/h4-5,8-10,18,23-24H,3,6-7H2,1-2H3
InChIKeySMVHAPVWAXYYPX-UHFFFAOYSA-N
MW358.84 g/mol
LogP4.90
Rot. Bonds3

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

1-(5-chloro-2-ethoxy-3-methylphenyl)-6-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (PubChem CID 3944415) has the molecular formula C20H20ClFN2O and a molecular weight of 358.84 g/mol. Its IUPAC name is 1-(5-chloro-2-ethoxy-3-methylphenyl)-6-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name1-(5-chloro-2-ethoxy-3-methylphenyl)-6-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
PubChem CID3944415
Molecular FormulaC20H20ClFN2O
Molecular Weight358.84 g/mol
Exact Mass358.12
IUPAC Name1-(5-chloro-2-ethoxy-3-methylphenyl)-6-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESCCOc1c(C)cc(Cl)cc1C1NCCc2c1[nH]c1ccc(F)cc21
InChIInChI=1S/C20H20ClFN2O/c1-3-25-20-11(2)8-12(21)9-16(20)18-19-14(6-7-23-18)15-10-13(22)4-5-17(15)24-19/h4-5,8-10,18,23-24H,3,6-7H2,1-2H3
InChIKeySMVHAPVWAXYYPX-UHFFFAOYSA-N
XLogP4.90
TPSA37.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.84
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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Related Compounds

1-(5-chloro-2-ethoxy-3-methylphenyl)-6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3522427
1-(5-chloro-2-ethoxy-4-methylphenyl)-6-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3879747
6-chloro-1-(2-ethoxy-4,5-dimethylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3337446
6-fluoro-1-(2-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 4674069
1-(2-chlorophenyl)-6-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 5031728
1-(2,3-dichlorophenyl)-6-ethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 4235741
6-ethoxy-1-(3-fluoro-5-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3950884
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-fluoro-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 4000308
1-(2-ethoxyphenyl)-6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3970938
6-fluoro-1-(3-methoxy-2-phenylmethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 4558792

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-ethoxy-3-methylphenyl)-6-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The IUPAC name of 1-(5-chloro-2-ethoxy-3-methylphenyl)-6-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (CID 3944415) is 1-(5-chloro-2-ethoxy-3-methylphenyl)-6-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.
What is the SMILES notation for 1-(5-chloro-2-ethoxy-3-methylphenyl)-6-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The canonical SMILES for 1-(5-chloro-2-ethoxy-3-methylphenyl)-6-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is CCOc1c(C)cc(Cl)cc1C1NCCc2c1[nH]c1ccc(F)cc21.
What is the InChIKey of 1-(5-chloro-2-ethoxy-3-methylphenyl)-6-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The InChIKey is SMVHAPVWAXYYPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN2O/c1-3-25-20-11(2)8-12(21)9-16(20)18-19-14(6-7-23-18)15-10-13(22)4-5-17(15)24-19/h4-5,8-10,18,23-24H,3,6-7H2,1-2H3.
What are the key properties of 1-(5-chloro-2-ethoxy-3-methylphenyl)-6-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
1-(5-chloro-2-ethoxy-3-methylphenyl)-6-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole has a molecular weight of 358.84 g/mol, XLogP of 4.90, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-ethoxy-3-methylphenyl)-6-fluoro-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is sourced from PubChem (CID 3944415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).