methyl 5-[5-(4-methylphenyl)sulfonylpyrido[4,3-b]indol-1-yl]furan-2-carboxylate

C24H18N2O5S — CID 50936891

IUPACmethyl 5-[5-(4-methylphenyl)sulfonylpyrido[4,3-b]indol-1-yl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(-c2nccc3c2c2ccccc2n3S(=O)(=O)c2ccc(C)cc2)o1
InChIInChI=1S/C24H18N2O5S/c1-15-7-9-16(10-8-15)32(28,29)26-18-6-4-3-5-17(18)22-19(26)13-14-25-23(22)20-11-12-21(31-20)24(27)30-2/h3-14H,1-2H3
InChIKeyLFOFQKPNSBQLFJ-UHFFFAOYSA-N
MW446.48 g/mol
LogP4.78
Rot. Bonds4

About methyl 5-[5-(4-methylphenyl)sulfonylpyrido[4,3-b]indol-1-yl]furan-2-carboxylate

methyl 5-[5-(4-methylphenyl)sulfonylpyrido[4,3-b]indol-1-yl]furan-2-carboxylate (PubChem CID 50936891) has the molecular formula C24H18N2O5S and a molecular weight of 446.48 g/mol. Its IUPAC name is methyl 5-[5-(4-methylphenyl)sulfonylpyrido[4,3-b]indol-1-yl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[5-(4-methylphenyl)sulfonylpyrido[4,3-b]indol-1-yl]furan-2-carboxylate
PubChem CID50936891
Molecular FormulaC24H18N2O5S
Molecular Weight446.48 g/mol
Exact Mass446.09
IUPAC Namemethyl 5-[5-(4-methylphenyl)sulfonylpyrido[4,3-b]indol-1-yl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(-c2nccc3c2c2ccccc2n3S(=O)(=O)c2ccc(C)cc2)o1
InChIInChI=1S/C24H18N2O5S/c1-15-7-9-16(10-8-15)32(28,29)26-18-6-4-3-5-17(18)22-19(26)13-14-25-23(22)20-11-12-21(31-20)24(27)30-2/h3-14H,1-2H3
InChIKeyLFOFQKPNSBQLFJ-UHFFFAOYSA-N
XLogP4.78
TPSA91.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 5-[5-(4-methylphenyl)sulfonylpyrido[4,3-b]indol-1-yl]furan-2-carboxylate?
The IUPAC name of methyl 5-[5-(4-methylphenyl)sulfonylpyrido[4,3-b]indol-1-yl]furan-2-carboxylate (CID 50936891) is methyl 5-[5-(4-methylphenyl)sulfonylpyrido[4,3-b]indol-1-yl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[5-(4-methylphenyl)sulfonylpyrido[4,3-b]indol-1-yl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[5-(4-methylphenyl)sulfonylpyrido[4,3-b]indol-1-yl]furan-2-carboxylate is COC(=O)c1ccc(-c2nccc3c2c2ccccc2n3S(=O)(=O)c2ccc(C)cc2)o1.
What is the InChIKey of methyl 5-[5-(4-methylphenyl)sulfonylpyrido[4,3-b]indol-1-yl]furan-2-carboxylate?
The InChIKey is LFOFQKPNSBQLFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N2O5S/c1-15-7-9-16(10-8-15)32(28,29)26-18-6-4-3-5-17(18)22-19(26)13-14-25-23(22)20-11-12-21(31-20)24(27)30-2/h3-14H,1-2H3.
What are the key properties of methyl 5-[5-(4-methylphenyl)sulfonylpyrido[4,3-b]indol-1-yl]furan-2-carboxylate?
methyl 5-[5-(4-methylphenyl)sulfonylpyrido[4,3-b]indol-1-yl]furan-2-carboxylate has a molecular weight of 446.48 g/mol, XLogP of 4.78, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[5-(4-methylphenyl)sulfonylpyrido[4,3-b]indol-1-yl]furan-2-carboxylate is sourced from PubChem (CID 50936891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).