1-[(1R)-9-(4-methylphenyl)sulfonyl-1,2,3,4-tetrahydropyrido[3,4-b]indol-1-yl]pentan-2-one

C23H26N2O3S — CID 101268848

IUPAC1-[(1R)-9-(4-methylphenyl)sulfonyl-1,2,3,4-tetrahydropyrido[3,4-b]indol-1-yl]pentan-2-one
SMILESCCCC(=O)C[C@H]1NCCc2c1n(S(=O)(=O)c1ccc(C)cc1)c1ccccc21
InChIInChI=1S/C23H26N2O3S/c1-3-6-17(26)15-21-23-20(13-14-24-21)19-7-4-5-8-22(19)25(23)29(27,28)18-11-9-16(2)10-12-18/h4-5,7-12,21,24H,3,6,13-15H2,1-2H3/t21-/m1/s1
InChIKeyDYZYMARPLWXBCN-OAQYLSRUSA-N
MW410.54 g/mol
LogP4.13
Rot. Bonds6

About 1-[(1R)-9-(4-methylphenyl)sulfonyl-1,2,3,4-tetrahydropyrido[3,4-b]indol-1-yl]pentan-2-one

1-[(1R)-9-(4-methylphenyl)sulfonyl-1,2,3,4-tetrahydropyrido[3,4-b]indol-1-yl]pentan-2-one (PubChem CID 101268848) has the molecular formula C23H26N2O3S and a molecular weight of 410.54 g/mol. Its IUPAC name is 1-[(1R)-9-(4-methylphenyl)sulfonyl-1,2,3,4-tetrahydropyrido[3,4-b]indol-1-yl]pentan-2-one.

Molecular Properties

Compound Name1-[(1R)-9-(4-methylphenyl)sulfonyl-1,2,3,4-tetrahydropyrido[3,4-b]indol-1-yl]pentan-2-one
PubChem CID101268848
Molecular FormulaC23H26N2O3S
Molecular Weight410.54 g/mol
Exact Mass410.17
IUPAC Name1-[(1R)-9-(4-methylphenyl)sulfonyl-1,2,3,4-tetrahydropyrido[3,4-b]indol-1-yl]pentan-2-one
SMILESCCCC(=O)C[C@H]1NCCc2c1n(S(=O)(=O)c1ccc(C)cc1)c1ccccc21
InChIInChI=1S/C23H26N2O3S/c1-3-6-17(26)15-21-23-20(13-14-24-21)19-7-4-5-8-22(19)25(23)29(27,28)18-11-9-16(2)10-12-18/h4-5,7-12,21,24H,3,6,13-15H2,1-2H3/t21-/m1/s1
InChIKeyDYZYMARPLWXBCN-OAQYLSRUSA-N
XLogP4.13
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(1R)-9-(4-methylphenyl)sulfonyl-1,2,3,4-tetrahydropyrido[3,4-b]indol-1-yl]-4-[(2-methylpropan-2-yl)oxy]butan-2-one
CID 135005400
methyl (12bS)-1-ethyl-12-(4-methylphenyl)sulfonyl-2-oxo-4,6,7,12b-tetrahydro-3H-indolo[2,3-a]quinolizine-1-carboxylate
CID 102277029
(12bR)-12-(4-methylphenyl)sulfonyl-1,3,4,6,7,12b-hexahydroindolo[2,3-a]quinolizin-2-one
CID 11418003
3-ethyl-3-hydroxy-12-(4-methylphenyl)sulfonyl-4,6,7,12b-tetrahydro-1H-indolo[2,3-a]quinolizin-2-one
CID 101428295
2-(2-methylidenebutyl)-9-(4-methylphenyl)sulfonyl-1-prop-2-enyl-3,4-dihydro-1H-pyrido[3,4-b]indole
CID 15953557
(2R,3R)-4-(4-methylphenyl)sulfonyl-2,3-diphenyl-2,3-dihydro-1H-cyclopenta[b]indole
CID 132600987
3-methyl-1-(4-methylphenyl)sulfonyl-2-[(1R,2S)-2-phenylcyclopropyl]indole
CID 137395262
(1R,12R)-3-(4-methylphenyl)sulfonyl-15-oxa-3-azatetracyclo[10.2.1.02,10.04,9]pentadeca-2(10),4,6,8,13-pentaene
CID 102127651
(3R,12bS)-3-(1-bromoethyl)-12-(4-methylphenyl)sulfonyl-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizine
CID 71431392
1-benzyl-1,2,3,4-tetrahydropyrido[3,4-b]indole-9-carboxylic acid
CID 90752239
(2R,3R)-2,3-bis(4-chlorophenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1H-cyclopenta[b]indole
CID 132600989
3-hydroxy-1-(4-methylphenyl)sulfonylindole-2-carboxamide
CID 133054783

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-9-(4-methylphenyl)sulfonyl-1,2,3,4-tetrahydropyrido[3,4-b]indol-1-yl]pentan-2-one?
The IUPAC name of 1-[(1R)-9-(4-methylphenyl)sulfonyl-1,2,3,4-tetrahydropyrido[3,4-b]indol-1-yl]pentan-2-one (CID 101268848) is 1-[(1R)-9-(4-methylphenyl)sulfonyl-1,2,3,4-tetrahydropyrido[3,4-b]indol-1-yl]pentan-2-one.
What is the SMILES notation for 1-[(1R)-9-(4-methylphenyl)sulfonyl-1,2,3,4-tetrahydropyrido[3,4-b]indol-1-yl]pentan-2-one?
The canonical SMILES for 1-[(1R)-9-(4-methylphenyl)sulfonyl-1,2,3,4-tetrahydropyrido[3,4-b]indol-1-yl]pentan-2-one is CCCC(=O)C[C@H]1NCCc2c1n(S(=O)(=O)c1ccc(C)cc1)c1ccccc21.
What is the InChIKey of 1-[(1R)-9-(4-methylphenyl)sulfonyl-1,2,3,4-tetrahydropyrido[3,4-b]indol-1-yl]pentan-2-one?
The InChIKey is DYZYMARPLWXBCN-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H26N2O3S/c1-3-6-17(26)15-21-23-20(13-14-24-21)19-7-4-5-8-22(19)25(23)29(27,28)18-11-9-16(2)10-12-18/h4-5,7-12,21,24H,3,6,13-15H2,1-2H3/t21-/m1/s1.
What are the key properties of 1-[(1R)-9-(4-methylphenyl)sulfonyl-1,2,3,4-tetrahydropyrido[3,4-b]indol-1-yl]pentan-2-one?
1-[(1R)-9-(4-methylphenyl)sulfonyl-1,2,3,4-tetrahydropyrido[3,4-b]indol-1-yl]pentan-2-one has a molecular weight of 410.54 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-9-(4-methylphenyl)sulfonyl-1,2,3,4-tetrahydropyrido[3,4-b]indol-1-yl]pentan-2-one is sourced from PubChem (CID 101268848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).