1-[(1R)-1-(2-fluoro-4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(1,2,4-triazol-1-yl)ethanone

C22H20FN5O2 — CID 42121348

IUPAC1-[(1R)-1-(2-fluoro-4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(1,2,4-triazol-1-yl)ethanone
SMILESCOc1ccc([C@@H]2c3[nH]c4ccccc4c3CCN2C(=O)Cn2cncn2)c(F)c1
InChIInChI=1S/C22H20FN5O2/c1-30-14-6-7-17(18(23)10-14)22-21-16(15-4-2-3-5-19(15)26-21)8-9-28(22)20(29)11-27-13-24-12-25-27/h2-7,10,12-13,22,26H,8-9,11H2,1H3/t22-/m1/s1
InChIKeyBIZANPPKLLTFGD-JOCHJYFZSA-N
MW405.43 g/mol
LogP3.08
Rot. Bonds4

About 1-[(1R)-1-(2-fluoro-4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(1,2,4-triazol-1-yl)ethanone

1-[(1R)-1-(2-fluoro-4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(1,2,4-triazol-1-yl)ethanone (PubChem CID 42121348) has the molecular formula C22H20FN5O2 and a molecular weight of 405.43 g/mol. Its IUPAC name is 1-[(1R)-1-(2-fluoro-4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(1,2,4-triazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[(1R)-1-(2-fluoro-4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(1,2,4-triazol-1-yl)ethanone
PubChem CID42121348
Molecular FormulaC22H20FN5O2
Molecular Weight405.43 g/mol
Exact Mass405.16
IUPAC Name1-[(1R)-1-(2-fluoro-4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(1,2,4-triazol-1-yl)ethanone
SMILESCOc1ccc([C@@H]2c3[nH]c4ccccc4c3CCN2C(=O)Cn2cncn2)c(F)c1
InChIInChI=1S/C22H20FN5O2/c1-30-14-6-7-17(18(23)10-14)22-21-16(15-4-2-3-5-19(15)26-21)8-9-28(22)20(29)11-27-13-24-12-25-27/h2-7,10,12-13,22,26H,8-9,11H2,1H3/t22-/m1/s1
InChIKeyBIZANPPKLLTFGD-JOCHJYFZSA-N
XLogP3.08
TPSA76.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[(1R)-1-(2-fluoro-4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(1,2,4-triazol-1-yl)ethanone 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

[(1R)-1-(2-fluoro-4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-pyrazolo[1,5-a]pyrimidin-2-ylmethanone
CID 42460613
1-[(1S)-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(1,2,4-triazol-1-yl)ethanone
CID 25294097
1-[(1R)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-1-one
CID 92730443
1-(2-fluoro-4-methoxyphenyl)-2-(pyridin-2-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 45192368
6-chloro-2-[2-[(1R)-1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoethyl]pyridazin-3-one
CID 42567526
1-[(1R)-1-(2,5-dimethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone
CID 2244550
1-(2-fluoro-4-methoxyphenyl)-2-[(2-methylsulfanylpyrimidin-5-yl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 45225358
2-[4-[[(1S)-1-(2-fluoro-4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]phenoxy]ethanol
CID 29185313
[(1S)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-pyridin-4-ylmethanone
CID 92730434
1-[(1S)-1-(4-fluorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-1-one
CID 92734709
1-[1-(4-fluorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylpropan-1-one
CID 46259329
1-[(1S)-1-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone
CID 42460412

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(2-fluoro-4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(1,2,4-triazol-1-yl)ethanone?
The IUPAC name of 1-[(1R)-1-(2-fluoro-4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(1,2,4-triazol-1-yl)ethanone (CID 42121348) is 1-[(1R)-1-(2-fluoro-4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(1,2,4-triazol-1-yl)ethanone.
What is the SMILES notation for 1-[(1R)-1-(2-fluoro-4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(1,2,4-triazol-1-yl)ethanone?
The canonical SMILES for 1-[(1R)-1-(2-fluoro-4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(1,2,4-triazol-1-yl)ethanone is COc1ccc([C@@H]2c3[nH]c4ccccc4c3CCN2C(=O)Cn2cncn2)c(F)c1.
What is the InChIKey of 1-[(1R)-1-(2-fluoro-4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(1,2,4-triazol-1-yl)ethanone?
The InChIKey is BIZANPPKLLTFGD-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H20FN5O2/c1-30-14-6-7-17(18(23)10-14)22-21-16(15-4-2-3-5-19(15)26-21)8-9-28(22)20(29)11-27-13-24-12-25-27/h2-7,10,12-13,22,26H,8-9,11H2,1H3/t22-/m1/s1.
What are the key properties of 1-[(1R)-1-(2-fluoro-4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(1,2,4-triazol-1-yl)ethanone?
1-[(1R)-1-(2-fluoro-4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(1,2,4-triazol-1-yl)ethanone has a molecular weight of 405.43 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(2-fluoro-4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(1,2,4-triazol-1-yl)ethanone is sourced from PubChem (CID 42121348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).