methyl 5-(4-methylphenyl)sulfonyl-1-(2,4,6-trimethylphenyl)pyrido[4,3-b]indole-3-carboxylate

C29H26N2O4S — CID 44631751

IUPACmethyl 5-(4-methylphenyl)sulfonyl-1-(2,4,6-trimethylphenyl)pyrido[4,3-b]indole-3-carboxylate
SMILESCOC(=O)c1cc2c(c(-c3c(C)cc(C)cc3C)n1)c1ccccc1n2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C29H26N2O4S/c1-17-10-12-21(13-11-17)36(33,34)31-24-9-7-6-8-22(24)27-25(31)16-23(29(32)35-5)30-28(27)26-19(3)14-18(2)15-20(26)4/h6-16H,1-5H3
InChIKeyNXUDIUTULKLGJZ-UHFFFAOYSA-N
MW498.60 g/mol
LogP6.11
Rot. Bonds4

About methyl 5-(4-methylphenyl)sulfonyl-1-(2,4,6-trimethylphenyl)pyrido[4,3-b]indole-3-carboxylate

methyl 5-(4-methylphenyl)sulfonyl-1-(2,4,6-trimethylphenyl)pyrido[4,3-b]indole-3-carboxylate (PubChem CID 44631751) has the molecular formula C29H26N2O4S and a molecular weight of 498.60 g/mol. Its IUPAC name is methyl 5-(4-methylphenyl)sulfonyl-1-(2,4,6-trimethylphenyl)pyrido[4,3-b]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(4-methylphenyl)sulfonyl-1-(2,4,6-trimethylphenyl)pyrido[4,3-b]indole-3-carboxylate
PubChem CID44631751
Molecular FormulaC29H26N2O4S
Molecular Weight498.60 g/mol
Exact Mass498.16
IUPAC Namemethyl 5-(4-methylphenyl)sulfonyl-1-(2,4,6-trimethylphenyl)pyrido[4,3-b]indole-3-carboxylate
SMILESCOC(=O)c1cc2c(c(-c3c(C)cc(C)cc3C)n1)c1ccccc1n2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C29H26N2O4S/c1-17-10-12-21(13-11-17)36(33,34)31-24-9-7-6-8-22(24)27-25(31)16-23(29(32)35-5)30-28(27)26-19(3)14-18(2)15-20(26)4/h6-16H,1-5H3
InChIKeyNXUDIUTULKLGJZ-UHFFFAOYSA-N
XLogP6.11
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.60
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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 1,4-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
methyl 1-(5-ethylsulfanylcarbonylfuran-2-yl)-9-(4-methylphenyl)sulfonylpyrido[3,4-b]indole-3-carboxylate
CID 50936880
methyl 5-butyl-11-methyl-12-(4-methylphenyl)sulfonylindolo[2,3-a]carbazole-6-carboxylate
CID 11813524
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-methyl-1-(4-methylphenyl)-9-(4-methylphenyl)sulfonylpyrido[3,4-b]indole
CID 132547779
1,2,4-trimethyl-9-(4-methylphenyl)sulfonyl-6-(2,4,6-trimethylphenyl)carbazole
CID 177459365
1-(4-methylphenyl)sulfonyl-2-[3-[1-(4-methylphenyl)sulfonyl-4,5-bis(2,4,6-trimethylphenyl)imidazol-2-yl]phenyl]-4,5-bis(2,4,6-trimethylphenyl)imidazole
CID 122374420
methyl 2-[3-(2-hydroxyethyl)-1-(4-methylphenyl)sulfonylindol-2-yl]acetate
CID 134933724
ethyl 6-methyl-11-(4-methylphenyl)sulfonylbenzo[a]carbazole-5-carboxylate
CID 132598521
3-(3-carbazol-9-ylcarbazol-9-yl)-9-[9-[9-(4-methylphenyl)sulfonylcarbazol-3-yl]carbazol-3-yl]carbazole
CID 24814813

Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-methylphenyl)sulfonyl-1-(2,4,6-trimethylphenyl)pyrido[4,3-b]indole-3-carboxylate?
The IUPAC name of methyl 5-(4-methylphenyl)sulfonyl-1-(2,4,6-trimethylphenyl)pyrido[4,3-b]indole-3-carboxylate (CID 44631751) is methyl 5-(4-methylphenyl)sulfonyl-1-(2,4,6-trimethylphenyl)pyrido[4,3-b]indole-3-carboxylate.
What is the SMILES notation for methyl 5-(4-methylphenyl)sulfonyl-1-(2,4,6-trimethylphenyl)pyrido[4,3-b]indole-3-carboxylate?
The canonical SMILES for methyl 5-(4-methylphenyl)sulfonyl-1-(2,4,6-trimethylphenyl)pyrido[4,3-b]indole-3-carboxylate is COC(=O)c1cc2c(c(-c3c(C)cc(C)cc3C)n1)c1ccccc1n2S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 5-(4-methylphenyl)sulfonyl-1-(2,4,6-trimethylphenyl)pyrido[4,3-b]indole-3-carboxylate?
The InChIKey is NXUDIUTULKLGJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N2O4S/c1-17-10-12-21(13-11-17)36(33,34)31-24-9-7-6-8-22(24)27-25(31)16-23(29(32)35-5)30-28(27)26-19(3)14-18(2)15-20(26)4/h6-16H,1-5H3.
What are the key properties of methyl 5-(4-methylphenyl)sulfonyl-1-(2,4,6-trimethylphenyl)pyrido[4,3-b]indole-3-carboxylate?
methyl 5-(4-methylphenyl)sulfonyl-1-(2,4,6-trimethylphenyl)pyrido[4,3-b]indole-3-carboxylate has a molecular weight of 498.60 g/mol, XLogP of 6.11, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-methylphenyl)sulfonyl-1-(2,4,6-trimethylphenyl)pyrido[4,3-b]indole-3-carboxylate is sourced from PubChem (CID 44631751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).