methyl 1,4-dimethyl-5-(4-methylphenyl)sulfonylpyrido[4,3-b]indole-3-carboxylate

C22H20N2O4S — CID 135033651

IUPACmethyl 1,4-dimethyl-5-(4-methylphenyl)sulfonylpyrido[4,3-b]indole-3-carboxylate
SMILESCOC(=O)c1nc(C)c2c3ccccc3n(S(=O)(=O)c3ccc(C)cc3)c2c1C
InChIInChI=1S/C22H20N2O4S/c1-13-9-11-16(12-10-13)29(26,27)24-18-8-6-5-7-17(18)19-15(3)23-20(22(25)28-4)14(2)21(19)24/h5-12H,1-4H3
InChIKeyRRGXPKLCMZDMEU-UHFFFAOYSA-N
MW408.48 g/mol
LogP4.14
Rot. Bonds3

About methyl 1,4-dimethyl-5-(4-methylphenyl)sulfonylpyrido[4,3-b]indole-3-carboxylate

methyl 1,4-dimethyl-5-(4-methylphenyl)sulfonylpyrido[4,3-b]indole-3-carboxylate (PubChem CID 135033651) has the molecular formula C22H20N2O4S and a molecular weight of 408.48 g/mol. Its IUPAC name is methyl 1,4-dimethyl-5-(4-methylphenyl)sulfonylpyrido[4,3-b]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1,4-dimethyl-5-(4-methylphenyl)sulfonylpyrido[4,3-b]indole-3-carboxylate
PubChem CID135033651
Molecular FormulaC22H20N2O4S
Molecular Weight408.48 g/mol
Exact Mass408.11
IUPAC Namemethyl 1,4-dimethyl-5-(4-methylphenyl)sulfonylpyrido[4,3-b]indole-3-carboxylate
SMILESCOC(=O)c1nc(C)c2c3ccccc3n(S(=O)(=O)c3ccc(C)cc3)c2c1C
InChIInChI=1S/C22H20N2O4S/c1-13-9-11-16(12-10-13)29(26,27)24-18-8-6-5-7-17(18)19-15(3)23-20(22(25)28-4)14(2)21(19)24/h5-12H,1-4H3
InChIKeyRRGXPKLCMZDMEU-UHFFFAOYSA-N
XLogP4.14
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 1,4-dimethyl-9-(4-methylphenyl)sulfonylpyrido[3,4-b]indole-3-carboxylate
CID 135033650
methyl 5-(4-methylphenyl)sulfonyl-1-(2,4,6-trimethylphenyl)pyrido[4,3-b]indole-3-carboxylate
CID 44631751
ethyl 6-methyl-11-(4-methylphenyl)sulfonylbenzo[a]carbazole-5-carboxylate
CID 132598521
methyl 5-butyl-11-methyl-12-(4-methylphenyl)sulfonylindolo[2,3-a]carbazole-6-carboxylate
CID 11813524
methyl 9-(4-methylphenyl)sulfonyl-1-[5-[(2-methylpropan-2-yl)oxycarbonyl]furan-2-yl]pyrido[3,4-b]indole-3-carboxylate
CID 50936648
methyl 1-(5-ethylsulfanylcarbonylfuran-2-yl)-9-(4-methylphenyl)sulfonylpyrido[3,4-b]indole-3-carboxylate
CID 50936880
3-methyl-1-(4-methylphenyl)-9-(4-methylphenyl)sulfonylpyrido[3,4-b]indole
CID 132547779
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
3-hydroxy-1-(4-methylphenyl)sulfonylindole-2-carboxamide
CID 133054783
1-[3-methyl-1-(4-methylphenyl)sulfonylindol-2-yl]-3-phenylprop-2-yn-1-one
CID 134852452
methyl 2-[3-(2-hydroxyethyl)-1-(4-methylphenyl)sulfonylindol-2-yl]acetate
CID 134933724
tert-butyl 9-(4-methylphenyl)sulfonylfuro[2,3-b]carbazole-2-carboxylate
CID 50936709

Frequently Asked Questions

What is the IUPAC name of methyl 1,4-dimethyl-5-(4-methylphenyl)sulfonylpyrido[4,3-b]indole-3-carboxylate?
The IUPAC name of methyl 1,4-dimethyl-5-(4-methylphenyl)sulfonylpyrido[4,3-b]indole-3-carboxylate (CID 135033651) is methyl 1,4-dimethyl-5-(4-methylphenyl)sulfonylpyrido[4,3-b]indole-3-carboxylate.
What is the SMILES notation for methyl 1,4-dimethyl-5-(4-methylphenyl)sulfonylpyrido[4,3-b]indole-3-carboxylate?
The canonical SMILES for methyl 1,4-dimethyl-5-(4-methylphenyl)sulfonylpyrido[4,3-b]indole-3-carboxylate is COC(=O)c1nc(C)c2c3ccccc3n(S(=O)(=O)c3ccc(C)cc3)c2c1C.
What is the InChIKey of methyl 1,4-dimethyl-5-(4-methylphenyl)sulfonylpyrido[4,3-b]indole-3-carboxylate?
The InChIKey is RRGXPKLCMZDMEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O4S/c1-13-9-11-16(12-10-13)29(26,27)24-18-8-6-5-7-17(18)19-15(3)23-20(22(25)28-4)14(2)21(19)24/h5-12H,1-4H3.
What are the key properties of methyl 1,4-dimethyl-5-(4-methylphenyl)sulfonylpyrido[4,3-b]indole-3-carboxylate?
methyl 1,4-dimethyl-5-(4-methylphenyl)sulfonylpyrido[4,3-b]indole-3-carboxylate has a molecular weight of 408.48 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,4-dimethyl-5-(4-methylphenyl)sulfonylpyrido[4,3-b]indole-3-carboxylate is sourced from PubChem (CID 135033651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).