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

C26H32N2O4S — CID 135005400

IUPAC1-[(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
SMILESCc1ccc(S(=O)(=O)n2c3c(c4ccccc42)CCN[C@@H]3CC(=O)CCOC(C)(C)C)cc1
InChIInChI=1S/C26H32N2O4S/c1-18-9-11-20(12-10-18)33(30,31)28-24-8-6-5-7-21(24)22-13-15-27-23(25(22)28)17-19(29)14-16-32-26(2,3)4/h5-12,23,27H,13-17H2,1-4H3/t23-/m1/s1
InChIKeyJLRIMYKCBRUIOK-HSZRJFAPSA-N
MW468.62 g/mol
LogP4.54
Rot. Bonds7

About 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

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 (PubChem CID 135005400) has the molecular formula C26H32N2O4S and a molecular weight of 468.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID135005400
Molecular FormulaC26H32N2O4S
Molecular Weight468.62 g/mol
Exact Mass468.21
IUPAC Name1-[(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
SMILESCc1ccc(S(=O)(=O)n2c3c(c4ccccc42)CCN[C@@H]3CC(=O)CCOC(C)(C)C)cc1
InChIInChI=1S/C26H32N2O4S/c1-18-9-11-20(12-10-18)33(30,31)28-24-8-6-5-7-21(24)22-13-15-27-23(25(22)28)17-19(29)14-16-32-26(2,3)4/h5-12,23,27H,13-17H2,1-4H3/t23-/m1/s1
InChIKeyJLRIMYKCBRUIOK-HSZRJFAPSA-N
XLogP4.54
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.62
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(1R)-9-(4-methylphenyl)sulfonyl-1,2,3,4-tetrahydropyrido[3,4-b]indol-1-yl]pentan-2-one
CID 101268848
tert-butyl 9-(benzenesulfonyl)-1-(2-methoxy-2-oxoethyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate
CID 11755086
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
(2R,3R)-4-(4-methylphenyl)sulfonyl-2,3-diphenyl-2,3-dihydro-1H-cyclopenta[b]indole
CID 132600987
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
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
3-hydroxy-1-(4-methylphenyl)sulfonylindole-2-carboxamide
CID 133054783
(3R,12bS)-3-(1-bromoethyl)-12-(4-methylphenyl)sulfonyl-2,3,4,6,7,12b-hexahydro-1H-indolo[2,3-a]quinolizine
CID 71431392
tert-butyl 9-(4-methylphenyl)sulfonylfuro[2,3-b]carbazole-2-carboxylate
CID 50936709

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]-4-[(2-methylpropan-2-yl)oxy]butan-2-one?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(S(=O)(=O)n2c3c(c4ccccc42)CCN[C@@H]3CC(=O)CCOC(C)(C)C)cc1.
What is the InChIKey of 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?
The InChIKey is JLRIMYKCBRUIOK-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H32N2O4S/c1-18-9-11-20(12-10-18)33(30,31)28-24-8-6-5-7-21(24)22-13-15-27-23(25(22)28)17-19(29)14-16-32-26(2,3)4/h5-12,23,27H,13-17H2,1-4H3/t23-/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]-4-[(2-methylpropan-2-yl)oxy]butan-2-one?
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 has a molecular weight of 468.62 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 6 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]-4-[(2-methylpropan-2-yl)oxy]butan-2-one is sourced from PubChem (CID 135005400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).