1-[1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-pyridin-2-ylpropan-1-one

C25H22FN3O — CID 45169331

IUPAC1-[1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-pyridin-2-ylpropan-1-one
SMILESO=C(CCc1ccccn1)N1CCc2c([nH]c3ccccc23)C1c1ccccc1F
InChIInChI=1S/C25H22FN3O/c26-21-10-3-1-9-20(21)25-24-19(18-8-2-4-11-22(18)28-24)14-16-29(25)23(30)13-12-17-7-5-6-15-27-17/h1-11,15,25,28H,12-14,16H2
InChIKeyYYKGTFUWCUIEMV-UHFFFAOYSA-N
MW399.47 g/mol
LogP4.81
Rot. Bonds4

About 1-[1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-pyridin-2-ylpropan-1-one

1-[1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-pyridin-2-ylpropan-1-one (PubChem CID 45169331) has the molecular formula C25H22FN3O and a molecular weight of 399.47 g/mol. Its IUPAC name is 1-[1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-pyridin-2-ylpropan-1-one.

Molecular Properties

Compound Name1-[1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-pyridin-2-ylpropan-1-one
PubChem CID45169331
Molecular FormulaC25H22FN3O
Molecular Weight399.47 g/mol
Exact Mass399.17
IUPAC Name1-[1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-pyridin-2-ylpropan-1-one
SMILESO=C(CCc1ccccn1)N1CCc2c([nH]c3ccccc23)C1c1ccccc1F
InChIInChI=1S/C25H22FN3O/c26-21-10-3-1-9-20(21)25-24-19(18-8-2-4-11-22(18)28-24)14-16-29(25)23(30)13-12-17-7-5-6-15-27-17/h1-11,15,25,28H,12-14,16H2
InChIKeyYYKGTFUWCUIEMV-UHFFFAOYSA-N
XLogP4.81
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 54.81
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-[(1R)-1-(2-chloro-6-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-pyridin-2-ylpropan-1-one
CID 42199400
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
5-phenyl-1-(1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pentan-1-one
CID 45168683
1-[(1R)-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylpropan-1-one
CID 1061281
1-[1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone
CID 45238836
[1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-[2-(1H-imidazol-2-yl)phenyl]methanone
CID 45253131
(1-ethylpyrazol-4-yl)-[(1R)-1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
CID 25366234
1-(2-fluorophenyl)-N-(3-methylbutyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 20920740
N-(2-chlorophenyl)-1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 20920705
1-[(1S)-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-1-one
CID 92730348
1-[4-[1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]thiophen-2-yl]ethanone
CID 45239960
1-(2-fluoro-4-methoxyphenyl)-2-(pyridin-2-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 45192368

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-pyridin-2-ylpropan-1-one?
The IUPAC name of 1-[1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-pyridin-2-ylpropan-1-one (CID 45169331) is 1-[1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-pyridin-2-ylpropan-1-one.
What is the SMILES notation for 1-[1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-pyridin-2-ylpropan-1-one?
The canonical SMILES for 1-[1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-pyridin-2-ylpropan-1-one is O=C(CCc1ccccn1)N1CCc2c([nH]c3ccccc23)C1c1ccccc1F.
What is the InChIKey of 1-[1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-pyridin-2-ylpropan-1-one?
The InChIKey is YYKGTFUWCUIEMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O/c26-21-10-3-1-9-20(21)25-24-19(18-8-2-4-11-22(18)28-24)14-16-29(25)23(30)13-12-17-7-5-6-15-27-17/h1-11,15,25,28H,12-14,16H2.
What are the key properties of 1-[1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-pyridin-2-ylpropan-1-one?
1-[1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-pyridin-2-ylpropan-1-one has a molecular weight of 399.47 g/mol, XLogP of 4.81, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-pyridin-2-ylpropan-1-one is sourced from PubChem (CID 45169331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).