methyl 4-[6-(benzenesulfonyloxy)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzoate

C31H22N2O5S — CID 58790824

IUPACmethyl 4-[6-(benzenesulfonyloxy)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzoate
SMILESCOC(=O)c1ccc(-c2cnc3[nH]c4ccc(OS(=O)(=O)c5ccccc5)cc4c3c2-c2ccccc2)cc1
InChIInChI=1S/C31H22N2O5S/c1-37-31(34)22-14-12-20(13-15-22)26-19-32-30-29(28(26)21-8-4-2-5-9-21)25-18-23(16-17-27(25)33-30)38-39(35,36)24-10-6-3-7-11-24/h2-19H,1H3,(H,32,33)
InChIKeyHXNGYLDLSYSTAS-UHFFFAOYSA-N
MW534.59 g/mol
LogP6.60
Rot. Bonds6

About methyl 4-[6-(benzenesulfonyloxy)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzoate

methyl 4-[6-(benzenesulfonyloxy)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzoate (PubChem CID 58790824) has the molecular formula C31H22N2O5S and a molecular weight of 534.59 g/mol. Its IUPAC name is methyl 4-[6-(benzenesulfonyloxy)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[6-(benzenesulfonyloxy)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzoate
PubChem CID58790824
Molecular FormulaC31H22N2O5S
Molecular Weight534.59 g/mol
Exact Mass534.12
IUPAC Namemethyl 4-[6-(benzenesulfonyloxy)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzoate
SMILESCOC(=O)c1ccc(-c2cnc3[nH]c4ccc(OS(=O)(=O)c5ccccc5)cc4c3c2-c2ccccc2)cc1
InChIInChI=1S/C31H22N2O5S/c1-37-31(34)22-14-12-20(13-15-22)26-19-32-30-29(28(26)21-8-4-2-5-9-21)25-18-23(16-17-27(25)33-30)38-39(35,36)24-10-6-3-7-11-24/h2-19H,1H3,(H,32,33)
InChIKeyHXNGYLDLSYSTAS-UHFFFAOYSA-N
XLogP6.60
TPSA98.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.59
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[6-(benzenesulfonyloxy)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzoate?
The IUPAC name of methyl 4-[6-(benzenesulfonyloxy)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzoate (CID 58790824) is methyl 4-[6-(benzenesulfonyloxy)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzoate.
What is the SMILES notation for methyl 4-[6-(benzenesulfonyloxy)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzoate?
The canonical SMILES for methyl 4-[6-(benzenesulfonyloxy)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzoate is COC(=O)c1ccc(-c2cnc3[nH]c4ccc(OS(=O)(=O)c5ccccc5)cc4c3c2-c2ccccc2)cc1.
What is the InChIKey of methyl 4-[6-(benzenesulfonyloxy)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzoate?
The InChIKey is HXNGYLDLSYSTAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22N2O5S/c1-37-31(34)22-14-12-20(13-15-22)26-19-32-30-29(28(26)21-8-4-2-5-9-21)25-18-23(16-17-27(25)33-30)38-39(35,36)24-10-6-3-7-11-24/h2-19H,1H3,(H,32,33).
What are the key properties of methyl 4-[6-(benzenesulfonyloxy)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzoate?
methyl 4-[6-(benzenesulfonyloxy)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzoate has a molecular weight of 534.59 g/mol, XLogP of 6.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[6-(benzenesulfonyloxy)-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]benzoate is sourced from PubChem (CID 58790824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).