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

C21H21FN2O — CID 18621486

IUPAC1-(4-fluorophenyl)-4-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)butan-1-one
SMILESO=C(CCCN1CCc2c([nH]c3ccccc23)C1)c1ccc(F)cc1
InChIInChI=1S/C21H21FN2O/c22-16-9-7-15(8-10-16)21(25)6-3-12-24-13-11-18-17-4-1-2-5-19(17)23-20(18)14-24/h1-2,4-5,7-10,23H,3,6,11-14H2
InChIKeyNIZIRIAUHCAHCR-UHFFFAOYSA-N
MW336.41 g/mol
LogP4.33
Rot. Bonds5

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

1-(4-fluorophenyl)-4-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)butan-1-one (PubChem CID 18621486) has the molecular formula C21H21FN2O and a molecular weight of 336.41 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)butan-1-one.

Molecular Properties

Compound Name1-(4-fluorophenyl)-4-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)butan-1-one
PubChem CID18621486
Molecular FormulaC21H21FN2O
Molecular Weight336.41 g/mol
Exact Mass336.16
IUPAC Name1-(4-fluorophenyl)-4-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)butan-1-one
SMILESO=C(CCCN1CCc2c([nH]c3ccccc23)C1)c1ccc(F)cc1
InChIInChI=1S/C21H21FN2O/c22-16-9-7-15(8-10-16)21(25)6-3-12-24-13-11-18-17-4-1-2-5-19(17)23-20(18)14-24/h1-2,4-5,7-10,23H,3,6,11-14H2
InChIKeyNIZIRIAUHCAHCR-UHFFFAOYSA-N
XLogP4.33
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 54.33
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

N-phenylmethoxy-8-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)octanamide
CID 86591429
2-[4-(4-fluorophenoxy)butyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 59083240
4-(9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraen-15-yl)-1-(4-fluorophenyl)butan-1-one
CID 15149406
3-[1-[4-(4-fluorophenyl)-4-oxobutyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-benzimidazol-2-one;methanol
CID 139147245
N-methyl-N-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)acetamide
CID 130265518
2-fluoro-2-methyl-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-ol
CID 156709538
1-[(3R)-3-methylpiperidin-1-yl]-3-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-1-one
CID 95218444
1-(4-fluorophenyl)-4-[10-(4-methylphenyl)-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-2-yl]butan-1-one
CID 122174317
5-(9,16-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraen-16-yl)-1-(4-fluorophenyl)pentan-1-one;oxalic acid
CID 70097482
2-(piperidin-1-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 22154185
ethane;2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 156709486
2-[3-[1-(benzenesulfonyl)cyclobutyl]propyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 21048890

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-4-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)butan-1-one?
The IUPAC name of 1-(4-fluorophenyl)-4-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)butan-1-one (CID 18621486) is 1-(4-fluorophenyl)-4-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)butan-1-one.
What is the SMILES notation for 1-(4-fluorophenyl)-4-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)butan-1-one?
The canonical SMILES for 1-(4-fluorophenyl)-4-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)butan-1-one is O=C(CCCN1CCc2c([nH]c3ccccc23)C1)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-4-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)butan-1-one?
The InChIKey is NIZIRIAUHCAHCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O/c22-16-9-7-15(8-10-16)21(25)6-3-12-24-13-11-18-17-4-1-2-5-19(17)23-20(18)14-24/h1-2,4-5,7-10,23H,3,6,11-14H2.
What are the key properties of 1-(4-fluorophenyl)-4-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)butan-1-one?
1-(4-fluorophenyl)-4-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)butan-1-one has a molecular weight of 336.41 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-4-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)butan-1-one is sourced from PubChem (CID 18621486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).