methyl 1-(5-ethylsulfanylcarbonylfuran-2-yl)-9-(4-methylphenyl)sulfonylpyrido[3,4-b]indole-3-carboxylate

C27H22N2O6S2 — CID 50936880

IUPACmethyl 1-(5-ethylsulfanylcarbonylfuran-2-yl)-9-(4-methylphenyl)sulfonylpyrido[3,4-b]indole-3-carboxylate
SMILESCCSC(=O)c1ccc(-c2nc(C(=O)OC)cc3c4ccccc4n(S(=O)(=O)c4ccc(C)cc4)c23)o1
InChIInChI=1S/C27H22N2O6S2/c1-4-36-27(31)23-14-13-22(35-23)24-25-19(15-20(28-24)26(30)34-3)18-7-5-6-8-21(18)29(25)37(32,33)17-11-9-16(2)10-12-17/h5-15H,4H2,1-3H3
InChIKeyDVDAVVQMHGKDLQ-UHFFFAOYSA-N
MW534.62 g/mol
LogP5.67
Rot. Bonds6

About methyl 1-(5-ethylsulfanylcarbonylfuran-2-yl)-9-(4-methylphenyl)sulfonylpyrido[3,4-b]indole-3-carboxylate

methyl 1-(5-ethylsulfanylcarbonylfuran-2-yl)-9-(4-methylphenyl)sulfonylpyrido[3,4-b]indole-3-carboxylate (PubChem CID 50936880) has the molecular formula C27H22N2O6S2 and a molecular weight of 534.62 g/mol. Its IUPAC name is methyl 1-(5-ethylsulfanylcarbonylfuran-2-yl)-9-(4-methylphenyl)sulfonylpyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(5-ethylsulfanylcarbonylfuran-2-yl)-9-(4-methylphenyl)sulfonylpyrido[3,4-b]indole-3-carboxylate
PubChem CID50936880
Molecular FormulaC27H22N2O6S2
Molecular Weight534.62 g/mol
Exact Mass534.09
IUPAC Namemethyl 1-(5-ethylsulfanylcarbonylfuran-2-yl)-9-(4-methylphenyl)sulfonylpyrido[3,4-b]indole-3-carboxylate
SMILESCCSC(=O)c1ccc(-c2nc(C(=O)OC)cc3c4ccccc4n(S(=O)(=O)c4ccc(C)cc4)c23)o1
InChIInChI=1S/C27H22N2O6S2/c1-4-36-27(31)23-14-13-22(35-23)24-25-19(15-20(28-24)26(30)34-3)18-7-5-6-8-21(18)29(25)37(32,33)17-11-9-16(2)10-12-17/h5-15H,4H2,1-3H3
InChIKeyDVDAVVQMHGKDLQ-UHFFFAOYSA-N
XLogP5.67
TPSA108.47 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.62
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze methyl 1-(5-ethylsulfanylcarbonylfuran-2-yl)-9-(4-methylphenyl)sulfonylpyrido[3,4-b]indole-3-carboxylate with MolForge

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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 5-(4-methylphenyl)sulfonyl-1-(2,4,6-trimethylphenyl)pyrido[4,3-b]indole-3-carboxylate
CID 44631751
3-methyl-1-(4-methylphenyl)-9-(4-methylphenyl)sulfonylpyrido[3,4-b]indole
CID 132547779
methyl 1,4-dimethyl-9-(4-methylphenyl)sulfonylpyrido[3,4-b]indole-3-carboxylate
CID 135033650
methyl 1,4-dimethyl-5-(4-methylphenyl)sulfonylpyrido[4,3-b]indole-3-carboxylate
CID 135033651
methyl 5-butyl-11-methyl-12-(4-methylphenyl)sulfonylindolo[2,3-a]carbazole-6-carboxylate
CID 11813524
methyl 9-methyl-1-phenylpyrido[3,4-b]indole-3-carboxylate
CID 11267059
tert-butyl 9-(4-methylphenyl)sulfonylfuro[2,3-b]carbazole-2-carboxylate
CID 50936709
ethyl 6-methyl-11-(4-methylphenyl)sulfonylbenzo[a]carbazole-5-carboxylate
CID 132598521
methyl 1-formyl-9-methylpyrido[3,4-b]indole-3-carboxylate
CID 11737244
methyl 7-(furan-2-ylmethyl)-6-[(4-methylphenyl)sulfonylmethylcarbamoyl]-8-oxo-4,7,10-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17),11,13,15-hexaene-3-carboxylate
CID 134835296
methyl 7-(2-methoxy-2-oxoethyl)-6-[(4-methylphenyl)sulfonylmethylcarbamoyl]-8-oxo-4,7,10-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17),11,13,15-hexaene-3-carboxylate
CID 134835297

Frequently Asked Questions

What is the IUPAC name of methyl 1-(5-ethylsulfanylcarbonylfuran-2-yl)-9-(4-methylphenyl)sulfonylpyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of methyl 1-(5-ethylsulfanylcarbonylfuran-2-yl)-9-(4-methylphenyl)sulfonylpyrido[3,4-b]indole-3-carboxylate (CID 50936880) is methyl 1-(5-ethylsulfanylcarbonylfuran-2-yl)-9-(4-methylphenyl)sulfonylpyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for methyl 1-(5-ethylsulfanylcarbonylfuran-2-yl)-9-(4-methylphenyl)sulfonylpyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for methyl 1-(5-ethylsulfanylcarbonylfuran-2-yl)-9-(4-methylphenyl)sulfonylpyrido[3,4-b]indole-3-carboxylate is CCSC(=O)c1ccc(-c2nc(C(=O)OC)cc3c4ccccc4n(S(=O)(=O)c4ccc(C)cc4)c23)o1.
What is the InChIKey of methyl 1-(5-ethylsulfanylcarbonylfuran-2-yl)-9-(4-methylphenyl)sulfonylpyrido[3,4-b]indole-3-carboxylate?
The InChIKey is DVDAVVQMHGKDLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O6S2/c1-4-36-27(31)23-14-13-22(35-23)24-25-19(15-20(28-24)26(30)34-3)18-7-5-6-8-21(18)29(25)37(32,33)17-11-9-16(2)10-12-17/h5-15H,4H2,1-3H3.
What are the key properties of methyl 1-(5-ethylsulfanylcarbonylfuran-2-yl)-9-(4-methylphenyl)sulfonylpyrido[3,4-b]indole-3-carboxylate?
methyl 1-(5-ethylsulfanylcarbonylfuran-2-yl)-9-(4-methylphenyl)sulfonylpyrido[3,4-b]indole-3-carboxylate has a molecular weight of 534.62 g/mol, XLogP of 5.67, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(5-ethylsulfanylcarbonylfuran-2-yl)-9-(4-methylphenyl)sulfonylpyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 50936880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).