1-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(3-methylphenyl)ethanone

C20H19FN2O — CID 113089232

IUPAC1-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(3-methylphenyl)ethanone
SMILESCc1cccc(CC(=O)N2CCc3[nH]c4ccc(F)cc4c3C2)c1
InChIInChI=1S/C20H19FN2O/c1-13-3-2-4-14(9-13)10-20(24)23-8-7-19-17(12-23)16-11-15(21)5-6-18(16)22-19/h2-6,9,11,22H,7-8,10,12H2,1H3
InChIKeyMVTDKCNCFANETF-UHFFFAOYSA-N
MW322.38 g/mol
LogP3.74
Rot. Bonds2

About 1-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(3-methylphenyl)ethanone

1-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(3-methylphenyl)ethanone (PubChem CID 113089232) has the molecular formula C20H19FN2O and a molecular weight of 322.38 g/mol. Its IUPAC name is 1-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(3-methylphenyl)ethanone.

Molecular Properties

Compound Name1-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(3-methylphenyl)ethanone
PubChem CID113089232
Molecular FormulaC20H19FN2O
Molecular Weight322.38 g/mol
Exact Mass322.15
IUPAC Name1-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(3-methylphenyl)ethanone
SMILESCc1cccc(CC(=O)N2CCc3[nH]c4ccc(F)cc4c3C2)c1
InChIInChI=1S/C20H19FN2O/c1-13-3-2-4-14(9-13)10-20(24)23-8-7-19-17(12-23)16-11-15(21)5-6-18(16)22-19/h2-6,9,11,22H,7-8,10,12H2,1H3
InChIKeyMVTDKCNCFANETF-UHFFFAOYSA-N
XLogP3.74
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(3-methylphenyl)ethanone
CID 113089341
2-(3,4-dimethoxyphenyl)-1-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
CID 42582210
2-(3-bromophenyl)-1-(6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone
CID 113090112
2-(3-bromophenyl)-1-(7-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
CID 113089718
(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-(2-methylphenyl)methanone
CID 32836266
2-(3-fluorophenyl)-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone
CID 113089888
1-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-morpholin-4-ylbutane-1,4-dione
CID 29130808
1-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-pyrrol-1-ylbutan-1-one
CID 125138508
1-(8-bromo-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-(3-fluorophenyl)propan-1-one
CID 32856310
2-(3,4-dimethoxyphenyl)-1-(6-fluoro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethanone
CID 113090091
1-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-(5-methyltetrazol-1-yl)propan-1-one
CID 91779233
1-[4-(benzenesulfonyl)piperazin-1-yl]-4-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butane-1,4-dione
CID 30858190

Frequently Asked Questions

What is the IUPAC name of 1-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(3-methylphenyl)ethanone?
The IUPAC name of 1-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(3-methylphenyl)ethanone (CID 113089232) is 1-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(3-methylphenyl)ethanone.
What is the SMILES notation for 1-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(3-methylphenyl)ethanone?
The canonical SMILES for 1-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(3-methylphenyl)ethanone is Cc1cccc(CC(=O)N2CCc3[nH]c4ccc(F)cc4c3C2)c1.
What is the InChIKey of 1-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(3-methylphenyl)ethanone?
The InChIKey is MVTDKCNCFANETF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN2O/c1-13-3-2-4-14(9-13)10-20(24)23-8-7-19-17(12-23)16-11-15(21)5-6-18(16)22-19/h2-6,9,11,22H,7-8,10,12H2,1H3.
What are the key properties of 1-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(3-methylphenyl)ethanone?
1-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(3-methylphenyl)ethanone has a molecular weight of 322.38 g/mol, XLogP of 3.74, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-fluoro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(3-methylphenyl)ethanone is sourced from PubChem (CID 113089232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).