3-methyl-1-(4-methylphenyl)-9-(4-methylphenyl)sulfonylpyrido[3,4-b]indole

C26H22N2O2S — CID 132547779

IUPAC3-methyl-1-(4-methylphenyl)-9-(4-methylphenyl)sulfonylpyrido[3,4-b]indole
SMILESCc1ccc(-c2nc(C)cc3c4ccccc4n(S(=O)(=O)c4ccc(C)cc4)c23)cc1
InChIInChI=1S/C26H22N2O2S/c1-17-8-12-20(13-9-17)25-26-23(16-19(3)27-25)22-6-4-5-7-24(22)28(26)31(29,30)21-14-10-18(2)11-15-21/h4-16H,1-3H3
InChIKeyOIKGJPIUMRSJQT-UHFFFAOYSA-N
MW426.54 g/mol
LogP6.02
Rot. Bonds3

About 3-methyl-1-(4-methylphenyl)-9-(4-methylphenyl)sulfonylpyrido[3,4-b]indole

3-methyl-1-(4-methylphenyl)-9-(4-methylphenyl)sulfonylpyrido[3,4-b]indole (PubChem CID 132547779) has the molecular formula C26H22N2O2S and a molecular weight of 426.54 g/mol. Its IUPAC name is 3-methyl-1-(4-methylphenyl)-9-(4-methylphenyl)sulfonylpyrido[3,4-b]indole.

Molecular Properties

Compound Name3-methyl-1-(4-methylphenyl)-9-(4-methylphenyl)sulfonylpyrido[3,4-b]indole
PubChem CID132547779
Molecular FormulaC26H22N2O2S
Molecular Weight426.54 g/mol
Exact Mass426.14
IUPAC Name3-methyl-1-(4-methylphenyl)-9-(4-methylphenyl)sulfonylpyrido[3,4-b]indole
SMILESCc1ccc(-c2nc(C)cc3c4ccccc4n(S(=O)(=O)c4ccc(C)cc4)c23)cc1
InChIInChI=1S/C26H22N2O2S/c1-17-8-12-20(13-9-17)25-26-23(16-19(3)27-25)22-6-4-5-7-24(22)28(26)31(29,30)21-14-10-18(2)11-15-21/h4-16H,1-3H3
InChIKeyOIKGJPIUMRSJQT-UHFFFAOYSA-N
XLogP6.02
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.54
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

9-(4-methylphenyl)sulfonyl-1-phenylthiopyrano[3,4-b]indole-3-thione
CID 50936650
3-(3-carbazol-9-ylcarbazol-9-yl)-9-[9-[9-(4-methylphenyl)sulfonylcarbazol-3-yl]carbazol-3-yl]carbazole
CID 24814813
3-[3-[3-(3-carbazol-9-ylcarbazol-9-yl)carbazol-9-yl]carbazol-9-yl]-9-[9-[9-[9-(4-methylphenyl)sulfonylcarbazol-3-yl]carbazol-3-yl]carbazol-3-yl]carbazole
CID 25209134
methyl 9-(4-methylphenyl)sulfonyl-1-[5-[(2-methylpropan-2-yl)oxycarbonyl]furan-2-yl]pyrido[3,4-b]indole-3-carboxylate
CID 50936648
2,5-dimethyl-10-(4-methylphenyl)sulfonylindolo[3,2-b]quinolin-5-ium chloride
CID 177360736
methyl 1-(5-ethylsulfanylcarbonylfuran-2-yl)-9-(4-methylphenyl)sulfonylpyrido[3,4-b]indole-3-carboxylate
CID 50936880
6-chloro-1-methyl-9-(4-methylphenyl)sulfonylcarbazole
CID 102042180
2-fluoro-1-(4-methylphenyl)sulfonylindole
CID 14921041
methyl 1,4-dimethyl-5-(4-methylphenyl)sulfonylpyrido[4,3-b]indole-3-carboxylate
CID 135033651
methyl 1,4-dimethyl-9-(4-methylphenyl)sulfonylpyrido[3,4-b]indole-3-carboxylate
CID 135033650
3,8-dibromo-5,10-bis-(4-methylphenyl)sulfonylindolo[3,2-b]indole
CID 139048804
13,18-bis-(4-methylphenyl)sulfonyl-13,18-diazaheptacyclo[15.11.0.02,14.03,12.04,9.019,28.022,27]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaene
CID 177415197

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(4-methylphenyl)-9-(4-methylphenyl)sulfonylpyrido[3,4-b]indole?
The IUPAC name of 3-methyl-1-(4-methylphenyl)-9-(4-methylphenyl)sulfonylpyrido[3,4-b]indole (CID 132547779) is 3-methyl-1-(4-methylphenyl)-9-(4-methylphenyl)sulfonylpyrido[3,4-b]indole.
What is the SMILES notation for 3-methyl-1-(4-methylphenyl)-9-(4-methylphenyl)sulfonylpyrido[3,4-b]indole?
The canonical SMILES for 3-methyl-1-(4-methylphenyl)-9-(4-methylphenyl)sulfonylpyrido[3,4-b]indole is Cc1ccc(-c2nc(C)cc3c4ccccc4n(S(=O)(=O)c4ccc(C)cc4)c23)cc1.
What is the InChIKey of 3-methyl-1-(4-methylphenyl)-9-(4-methylphenyl)sulfonylpyrido[3,4-b]indole?
The InChIKey is OIKGJPIUMRSJQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O2S/c1-17-8-12-20(13-9-17)25-26-23(16-19(3)27-25)22-6-4-5-7-24(22)28(26)31(29,30)21-14-10-18(2)11-15-21/h4-16H,1-3H3.
What are the key properties of 3-methyl-1-(4-methylphenyl)-9-(4-methylphenyl)sulfonylpyrido[3,4-b]indole?
3-methyl-1-(4-methylphenyl)-9-(4-methylphenyl)sulfonylpyrido[3,4-b]indole has a molecular weight of 426.54 g/mol, XLogP of 6.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(4-methylphenyl)-9-(4-methylphenyl)sulfonylpyrido[3,4-b]indole is sourced from PubChem (CID 132547779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).