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

C27H19N3O4S — CID 58790699

IUPAC[3-(4-aminophenyl)-4-phenyl-9H-pyrido[2,3-b]indol-6-yl] furan-2-sulfonate
SMILESNc1ccc(-c2cnc3[nH]c4ccc(OS(=O)(=O)c5ccco5)cc4c3c2-c2ccccc2)cc1
InChIInChI=1S/C27H19N3O4S/c28-19-10-8-17(9-11-19)22-16-29-27-26(25(22)18-5-2-1-3-6-18)21-15-20(12-13-23(21)30-27)34-35(31,32)24-7-4-14-33-24/h1-16H,28H2,(H,29,30)
InChIKeyFTKRNRCELIRCEG-UHFFFAOYSA-N
MW481.53 g/mol
LogP5.99
Rot. Bonds5

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

[3-(4-aminophenyl)-4-phenyl-9H-pyrido[2,3-b]indol-6-yl] furan-2-sulfonate (PubChem CID 58790699) has the molecular formula C27H19N3O4S and a molecular weight of 481.53 g/mol. Its IUPAC name is [3-(4-aminophenyl)-4-phenyl-9H-pyrido[2,3-b]indol-6-yl] furan-2-sulfonate.

Molecular Properties

Compound Name[3-(4-aminophenyl)-4-phenyl-9H-pyrido[2,3-b]indol-6-yl] furan-2-sulfonate
PubChem CID58790699
Molecular FormulaC27H19N3O4S
Molecular Weight481.53 g/mol
Exact Mass481.11
IUPAC Name[3-(4-aminophenyl)-4-phenyl-9H-pyrido[2,3-b]indol-6-yl] furan-2-sulfonate
SMILESNc1ccc(-c2cnc3[nH]c4ccc(OS(=O)(=O)c5ccco5)cc4c3c2-c2ccccc2)cc1
InChIInChI=1S/C27H19N3O4S/c28-19-10-8-17(9-11-19)22-16-29-27-26(25(22)18-5-2-1-3-6-18)21-15-20(12-13-23(21)30-27)34-35(31,32)24-7-4-14-33-24/h1-16H,28H2,(H,29,30)
InChIKeyFTKRNRCELIRCEG-UHFFFAOYSA-N
XLogP5.99
TPSA111.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.53
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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-aminophenyl)-4-phenyl-9H-pyrido[2,3-b]indol-6-yl] furan-2-sulfonate?
The IUPAC name of [3-(4-aminophenyl)-4-phenyl-9H-pyrido[2,3-b]indol-6-yl] furan-2-sulfonate (CID 58790699) is [3-(4-aminophenyl)-4-phenyl-9H-pyrido[2,3-b]indol-6-yl] furan-2-sulfonate.
What is the SMILES notation for [3-(4-aminophenyl)-4-phenyl-9H-pyrido[2,3-b]indol-6-yl] furan-2-sulfonate?
The canonical SMILES for [3-(4-aminophenyl)-4-phenyl-9H-pyrido[2,3-b]indol-6-yl] furan-2-sulfonate is Nc1ccc(-c2cnc3[nH]c4ccc(OS(=O)(=O)c5ccco5)cc4c3c2-c2ccccc2)cc1.
What is the InChIKey of [3-(4-aminophenyl)-4-phenyl-9H-pyrido[2,3-b]indol-6-yl] furan-2-sulfonate?
The InChIKey is FTKRNRCELIRCEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19N3O4S/c28-19-10-8-17(9-11-19)22-16-29-27-26(25(22)18-5-2-1-3-6-18)21-15-20(12-13-23(21)30-27)34-35(31,32)24-7-4-14-33-24/h1-16H,28H2,(H,29,30).
What are the key properties of [3-(4-aminophenyl)-4-phenyl-9H-pyrido[2,3-b]indol-6-yl] furan-2-sulfonate?
[3-(4-aminophenyl)-4-phenyl-9H-pyrido[2,3-b]indol-6-yl] furan-2-sulfonate has a molecular weight of 481.53 g/mol, XLogP of 5.99, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-aminophenyl)-4-phenyl-9H-pyrido[2,3-b]indol-6-yl] furan-2-sulfonate is sourced from PubChem (CID 58790699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).