[(1S)-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(furan-2-yl)methanone

C22H17FN2O2 — CID 92730362

IUPAC[(1S)-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(furan-2-yl)methanone
SMILESO=C(c1ccco1)N1CCc2c([nH]c3ccccc23)[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C22H17FN2O2/c23-15-9-7-14(8-10-15)21-20-17(16-4-1-2-5-18(16)24-20)11-12-25(21)22(26)19-6-3-13-27-19/h1-10,13,21,24H,11-12H2/t21-/m0/s1
InChIKeyJTYCTXIHWPGXQG-NRFANRHFSA-N
MW360.39 g/mol
LogP4.69
Rot. Bonds2

About [(1S)-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(furan-2-yl)methanone

[(1S)-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(furan-2-yl)methanone (PubChem CID 92730362) has the molecular formula C22H17FN2O2 and a molecular weight of 360.39 g/mol. Its IUPAC name is [(1S)-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(furan-2-yl)methanone.

Molecular Properties

Compound Name[(1S)-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(furan-2-yl)methanone
PubChem CID92730362
Molecular FormulaC22H17FN2O2
Molecular Weight360.39 g/mol
Exact Mass360.13
IUPAC Name[(1S)-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(furan-2-yl)methanone
SMILESO=C(c1ccco1)N1CCc2c([nH]c3ccccc23)[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C22H17FN2O2/c23-15-9-7-14(8-10-15)21-20-17(16-4-1-2-5-18(16)24-20)11-12-25(21)22(26)19-6-3-13-27-19/h1-10,13,21,24H,11-12H2/t21-/m0/s1
InChIKeyJTYCTXIHWPGXQG-NRFANRHFSA-N
XLogP4.69
TPSA49.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[1-(4-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(furan-2-yl)methanone
CID 5135627
[(1R)-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone
CID 92730385
[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(furan-2-yl)methanone
CID 3873357
furan-2-yl-(1-pyridin-3-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
CID 46359951
(2-bromophenyl)-[1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
CID 22582677
[1-(3-ethoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(furan-2-yl)methanone
CID 46359954
1-[(1R)-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylpropan-1-one
CID 1061281
(5-bromo-1-benzofuran-2-yl)-[1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
CID 156869243
(1S)-N,1-bis(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 92745415
(1R)-N-(2-fluorophenyl)-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 92745420
N-cyclohexyl-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 20876900
[1-(4-methylsulfanylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone
CID 46359950

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(furan-2-yl)methanone?
The IUPAC name of [(1S)-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(furan-2-yl)methanone (CID 92730362) is [(1S)-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(furan-2-yl)methanone.
What is the SMILES notation for [(1S)-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(furan-2-yl)methanone?
The canonical SMILES for [(1S)-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(furan-2-yl)methanone is O=C(c1ccco1)N1CCc2c([nH]c3ccccc23)[C@@H]1c1ccc(F)cc1.
What is the InChIKey of [(1S)-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(furan-2-yl)methanone?
The InChIKey is JTYCTXIHWPGXQG-NRFANRHFSA-N. The full InChI is InChI=1S/C22H17FN2O2/c23-15-9-7-14(8-10-15)21-20-17(16-4-1-2-5-18(16)24-20)11-12-25(21)22(26)19-6-3-13-27-19/h1-10,13,21,24H,11-12H2/t21-/m0/s1.
What are the key properties of [(1S)-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(furan-2-yl)methanone?
[(1S)-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(furan-2-yl)methanone has a molecular weight of 360.39 g/mol, XLogP of 4.69, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(furan-2-yl)methanone is sourced from PubChem (CID 92730362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).