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

C20H16N2O4S — CID 50936698

IUPACmethyl 5-(4-methylphenyl)sulfonylpyrido[4,3-b]indole-3-carboxylate
SMILESCOC(=O)c1cc2c(cn1)c1ccccc1n2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H16N2O4S/c1-13-7-9-14(10-8-13)27(24,25)22-18-6-4-3-5-15(18)16-12-21-17(11-19(16)22)20(23)26-2/h3-12H,1-2H3
InChIKeyBGMDYQSRUKTGBI-UHFFFAOYSA-N
MW380.43 g/mol
LogP3.52
Rot. Bonds3

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

methyl 5-(4-methylphenyl)sulfonylpyrido[4,3-b]indole-3-carboxylate (PubChem CID 50936698) has the molecular formula C20H16N2O4S and a molecular weight of 380.43 g/mol. Its IUPAC name is methyl 5-(4-methylphenyl)sulfonylpyrido[4,3-b]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(4-methylphenyl)sulfonylpyrido[4,3-b]indole-3-carboxylate
PubChem CID50936698
Molecular FormulaC20H16N2O4S
Molecular Weight380.43 g/mol
Exact Mass380.08
IUPAC Namemethyl 5-(4-methylphenyl)sulfonylpyrido[4,3-b]indole-3-carboxylate
SMILESCOC(=O)c1cc2c(cn1)c1ccccc1n2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H16N2O4S/c1-13-7-9-14(10-8-13)27(24,25)22-18-6-4-3-5-15(18)16-12-21-17(11-19(16)22)20(23)26-2/h3-12H,1-2H3
InChIKeyBGMDYQSRUKTGBI-UHFFFAOYSA-N
XLogP3.52
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-methylphenyl)sulfonylpyrido[4,3-b]indole-3-carboxylate?
The IUPAC name of methyl 5-(4-methylphenyl)sulfonylpyrido[4,3-b]indole-3-carboxylate (CID 50936698) is methyl 5-(4-methylphenyl)sulfonylpyrido[4,3-b]indole-3-carboxylate.
What is the SMILES notation for methyl 5-(4-methylphenyl)sulfonylpyrido[4,3-b]indole-3-carboxylate?
The canonical SMILES for methyl 5-(4-methylphenyl)sulfonylpyrido[4,3-b]indole-3-carboxylate is COC(=O)c1cc2c(cn1)c1ccccc1n2S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 5-(4-methylphenyl)sulfonylpyrido[4,3-b]indole-3-carboxylate?
The InChIKey is BGMDYQSRUKTGBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O4S/c1-13-7-9-14(10-8-13)27(24,25)22-18-6-4-3-5-15(18)16-12-21-17(11-19(16)22)20(23)26-2/h3-12H,1-2H3.
What are the key properties of methyl 5-(4-methylphenyl)sulfonylpyrido[4,3-b]indole-3-carboxylate?
methyl 5-(4-methylphenyl)sulfonylpyrido[4,3-b]indole-3-carboxylate has a molecular weight of 380.43 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-methylphenyl)sulfonylpyrido[4,3-b]indole-3-carboxylate is sourced from PubChem (CID 50936698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).