[3-(4-formamidophenyl)-4-phenyl-9H-pyrido[2,3-b]indol-6-yl] furan-2-sulfonate

C28H19N3O5S — CID 58790670

IUPAC[3-(4-formamidophenyl)-4-phenyl-9H-pyrido[2,3-b]indol-6-yl] furan-2-sulfonate
SMILESO=CNc1ccc(-c2cnc3[nH]c4ccc(OS(=O)(=O)c5ccco5)cc4c3c2-c2ccccc2)cc1
InChIInChI=1S/C28H19N3O5S/c32-17-30-20-10-8-18(9-11-20)23-16-29-28-27(26(23)19-5-2-1-3-6-19)22-15-21(12-13-24(22)31-28)36-37(33,34)25-7-4-14-35-25/h1-17H,(H,29,31)(H,30,32)
InChIKeyNYVQREZIRAEKCP-UHFFFAOYSA-N
MW509.54 g/mol
LogP5.98
Rot. Bonds7

About [3-(4-formamidophenyl)-4-phenyl-9H-pyrido[2,3-b]indol-6-yl] furan-2-sulfonate

[3-(4-formamidophenyl)-4-phenyl-9H-pyrido[2,3-b]indol-6-yl] furan-2-sulfonate (PubChem CID 58790670) has the molecular formula C28H19N3O5S and a molecular weight of 509.54 g/mol. Its IUPAC name is [3-(4-formamidophenyl)-4-phenyl-9H-pyrido[2,3-b]indol-6-yl] furan-2-sulfonate.

Molecular Properties

Compound Name[3-(4-formamidophenyl)-4-phenyl-9H-pyrido[2,3-b]indol-6-yl] furan-2-sulfonate
PubChem CID58790670
Molecular FormulaC28H19N3O5S
Molecular Weight509.54 g/mol
Exact Mass509.10
IUPAC Name[3-(4-formamidophenyl)-4-phenyl-9H-pyrido[2,3-b]indol-6-yl] furan-2-sulfonate
SMILESO=CNc1ccc(-c2cnc3[nH]c4ccc(OS(=O)(=O)c5ccco5)cc4c3c2-c2ccccc2)cc1
InChIInChI=1S/C28H19N3O5S/c32-17-30-20-10-8-18(9-11-20)23-16-29-28-27(26(23)19-5-2-1-3-6-19)22-15-21(12-13-24(22)31-28)36-37(33,34)25-7-4-14-35-25/h1-17H,(H,29,31)(H,30,32)
InChIKeyNYVQREZIRAEKCP-UHFFFAOYSA-N
XLogP5.98
TPSA114.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.54
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(4-formamidophenyl)-4-phenyl-9H-pyrido[2,3-b]indol-6-yl] furan-2-sulfonate?
The IUPAC name of [3-(4-formamidophenyl)-4-phenyl-9H-pyrido[2,3-b]indol-6-yl] furan-2-sulfonate (CID 58790670) is [3-(4-formamidophenyl)-4-phenyl-9H-pyrido[2,3-b]indol-6-yl] furan-2-sulfonate.
What is the SMILES notation for [3-(4-formamidophenyl)-4-phenyl-9H-pyrido[2,3-b]indol-6-yl] furan-2-sulfonate?
The canonical SMILES for [3-(4-formamidophenyl)-4-phenyl-9H-pyrido[2,3-b]indol-6-yl] furan-2-sulfonate is O=CNc1ccc(-c2cnc3[nH]c4ccc(OS(=O)(=O)c5ccco5)cc4c3c2-c2ccccc2)cc1.
What is the InChIKey of [3-(4-formamidophenyl)-4-phenyl-9H-pyrido[2,3-b]indol-6-yl] furan-2-sulfonate?
The InChIKey is NYVQREZIRAEKCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19N3O5S/c32-17-30-20-10-8-18(9-11-20)23-16-29-28-27(26(23)19-5-2-1-3-6-19)22-15-21(12-13-24(22)31-28)36-37(33,34)25-7-4-14-35-25/h1-17H,(H,29,31)(H,30,32).
What are the key properties of [3-(4-formamidophenyl)-4-phenyl-9H-pyrido[2,3-b]indol-6-yl] furan-2-sulfonate?
[3-(4-formamidophenyl)-4-phenyl-9H-pyrido[2,3-b]indol-6-yl] furan-2-sulfonate has a molecular weight of 509.54 g/mol, XLogP of 5.98, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-formamidophenyl)-4-phenyl-9H-pyrido[2,3-b]indol-6-yl] furan-2-sulfonate is sourced from PubChem (CID 58790670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).