1-(4-fluorophenyl)-4-(6-methylsulfanyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indol-2-yl)butan-1-one

C22H25FN2OS — CID 76581919

IUPAC1-(4-fluorophenyl)-4-(6-methylsulfanyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indol-2-yl)butan-1-one
SMILESCSc1cccc2c1NC1CCN(CCCC(=O)c3ccc(F)cc3)CC21
InChIInChI=1S/C22H25FN2OS/c1-27-21-6-2-4-17-18-14-25(13-11-19(18)24-22(17)21)12-3-5-20(26)15-7-9-16(23)10-8-15/h2,4,6-10,18-19,24H,3,5,11-14H2,1H3
InChIKeySDLJNLZPJXTTTF-UHFFFAOYSA-N
MW384.52 g/mol
LogP4.79
Rot. Bonds6

About 1-(4-fluorophenyl)-4-(6-methylsulfanyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indol-2-yl)butan-1-one

1-(4-fluorophenyl)-4-(6-methylsulfanyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indol-2-yl)butan-1-one (PubChem CID 76581919) has the molecular formula C22H25FN2OS and a molecular weight of 384.52 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4-(6-methylsulfanyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indol-2-yl)butan-1-one.

Molecular Properties

Compound Name1-(4-fluorophenyl)-4-(6-methylsulfanyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indol-2-yl)butan-1-one
PubChem CID76581919
Molecular FormulaC22H25FN2OS
Molecular Weight384.52 g/mol
Exact Mass384.17
IUPAC Name1-(4-fluorophenyl)-4-(6-methylsulfanyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indol-2-yl)butan-1-one
SMILESCSc1cccc2c1NC1CCN(CCCC(=O)c3ccc(F)cc3)CC21
InChIInChI=1S/C22H25FN2OS/c1-27-21-6-2-4-17-18-14-25(13-11-19(18)24-22(17)21)12-3-5-20(26)15-7-9-16(23)10-8-15/h2,4,6-10,18-19,24H,3,5,11-14H2,1H3
InChIKeySDLJNLZPJXTTTF-UHFFFAOYSA-N
XLogP4.79
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-fluorophenyl)-4-[6-(4-methylphenyl)sulfanyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indol-2-yl]butan-1-one
CID 76581895
1-(4-fluorophenyl)-4-[(10R,15R)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]butan-1-one
CID 90655125
1-(4-fluorophenyl)-4-[(10R,15S)-4-methyl-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-12-yl]butan-1-one
CID 130184869
1-(4-fluorophenyl)-4-[(10R,15S)-4-[4-(4-fluorophenyl)-4-oxobutyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]butan-1-one
CID 175665310
12-[4-(4-fluorophenyl)-4-oxobutyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one
CID 142522293
(10R,15S)-12-[4-(4-fluorophenyl)-4-oxobutyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one
CID 130289280
4-[(10R,15S)-1,4-dimethyl-4,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]-1-(4-fluorophenyl)butan-1-one
CID 178095517
4-(4-ethyl-3,3-dihydroxy-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl)-1-(4-fluorophenyl)butan-1-one
CID 177041318
1-(4-fluorophenyl)-4-[(2R,8R)-14-methyl-1,5,14-triazatetracyclo[7.7.1.02,8.013,17]heptadeca-9(17),10,12-trien-5-yl]butan-1-one
CID 90655127
1-(4-fluorophenyl)-4-[(2S,8S)-14-methyl-1,5,14-triazatetracyclo[7.7.1.02,8.013,17]heptadeca-9(17),10,12-trien-5-yl]butan-1-one
CID 90655113
1-(4-fluorophenyl)-4-[3-(methoxymethyl)pyrrolidin-1-yl]butan-1-one
CID 64597984
1-(4-fluorophenyl)-4-[(3R,4R)-3-[hydroxy(phenyl)methyl]-4-phenylpiperidin-1-yl]butan-1-one
CID 67739839

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-4-(6-methylsulfanyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indol-2-yl)butan-1-one?
The IUPAC name of 1-(4-fluorophenyl)-4-(6-methylsulfanyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indol-2-yl)butan-1-one (CID 76581919) is 1-(4-fluorophenyl)-4-(6-methylsulfanyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indol-2-yl)butan-1-one.
What is the SMILES notation for 1-(4-fluorophenyl)-4-(6-methylsulfanyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indol-2-yl)butan-1-one?
The canonical SMILES for 1-(4-fluorophenyl)-4-(6-methylsulfanyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indol-2-yl)butan-1-one is CSc1cccc2c1NC1CCN(CCCC(=O)c3ccc(F)cc3)CC21.
What is the InChIKey of 1-(4-fluorophenyl)-4-(6-methylsulfanyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indol-2-yl)butan-1-one?
The InChIKey is SDLJNLZPJXTTTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2OS/c1-27-21-6-2-4-17-18-14-25(13-11-19(18)24-22(17)21)12-3-5-20(26)15-7-9-16(23)10-8-15/h2,4,6-10,18-19,24H,3,5,11-14H2,1H3.
What are the key properties of 1-(4-fluorophenyl)-4-(6-methylsulfanyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indol-2-yl)butan-1-one?
1-(4-fluorophenyl)-4-(6-methylsulfanyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indol-2-yl)butan-1-one has a molecular weight of 384.52 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-4-(6-methylsulfanyl-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indol-2-yl)butan-1-one is sourced from PubChem (CID 76581919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).