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

C27H17N3O6S — CID 58790951

IUPAC[3-(4-nitrophenyl)-4-phenyl-9H-pyrido[2,3-b]indol-6-yl] furan-2-sulfonate
SMILESO=[N+]([O-])c1ccc(-c2cnc3[nH]c4ccc(OS(=O)(=O)c5ccco5)cc4c3c2-c2ccccc2)cc1
InChIInChI=1S/C27H17N3O6S/c31-30(32)19-10-8-17(9-11-19)22-16-28-27-26(25(22)18-5-2-1-3-6-18)21-15-20(12-13-23(21)29-27)36-37(33,34)24-7-4-14-35-24/h1-16H,(H,28,29)
InChIKeyRHZWGXLRNCYPAW-UHFFFAOYSA-N
MW511.52 g/mol
LogP6.32
Rot. Bonds6

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

[3-(4-nitrophenyl)-4-phenyl-9H-pyrido[2,3-b]indol-6-yl] furan-2-sulfonate (PubChem CID 58790951) has the molecular formula C27H17N3O6S and a molecular weight of 511.52 g/mol. Its IUPAC name is [3-(4-nitrophenyl)-4-phenyl-9H-pyrido[2,3-b]indol-6-yl] furan-2-sulfonate.

Molecular Properties

Compound Name[3-(4-nitrophenyl)-4-phenyl-9H-pyrido[2,3-b]indol-6-yl] furan-2-sulfonate
PubChem CID58790951
Molecular FormulaC27H17N3O6S
Molecular Weight511.52 g/mol
Exact Mass511.08
IUPAC Name[3-(4-nitrophenyl)-4-phenyl-9H-pyrido[2,3-b]indol-6-yl] furan-2-sulfonate
SMILESO=[N+]([O-])c1ccc(-c2cnc3[nH]c4ccc(OS(=O)(=O)c5ccco5)cc4c3c2-c2ccccc2)cc1
InChIInChI=1S/C27H17N3O6S/c31-30(32)19-10-8-17(9-11-19)22-16-28-27-26(25(22)18-5-2-1-3-6-18)21-15-20(12-13-23(21)29-27)36-37(33,34)24-7-4-14-35-24/h1-16H,(H,28,29)
InChIKeyRHZWGXLRNCYPAW-UHFFFAOYSA-N
XLogP6.32
TPSA128.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.52
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-nitrophenyl)-4-phenyl-9H-pyrido[2,3-b]indol-6-yl] furan-2-sulfonate?
The IUPAC name of [3-(4-nitrophenyl)-4-phenyl-9H-pyrido[2,3-b]indol-6-yl] furan-2-sulfonate (CID 58790951) is [3-(4-nitrophenyl)-4-phenyl-9H-pyrido[2,3-b]indol-6-yl] furan-2-sulfonate.
What is the SMILES notation for [3-(4-nitrophenyl)-4-phenyl-9H-pyrido[2,3-b]indol-6-yl] furan-2-sulfonate?
The canonical SMILES for [3-(4-nitrophenyl)-4-phenyl-9H-pyrido[2,3-b]indol-6-yl] furan-2-sulfonate is O=[N+]([O-])c1ccc(-c2cnc3[nH]c4ccc(OS(=O)(=O)c5ccco5)cc4c3c2-c2ccccc2)cc1.
What is the InChIKey of [3-(4-nitrophenyl)-4-phenyl-9H-pyrido[2,3-b]indol-6-yl] furan-2-sulfonate?
The InChIKey is RHZWGXLRNCYPAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17N3O6S/c31-30(32)19-10-8-17(9-11-19)22-16-28-27-26(25(22)18-5-2-1-3-6-18)21-15-20(12-13-23(21)29-27)36-37(33,34)24-7-4-14-35-24/h1-16H,(H,28,29).
What are the key properties of [3-(4-nitrophenyl)-4-phenyl-9H-pyrido[2,3-b]indol-6-yl] furan-2-sulfonate?
[3-(4-nitrophenyl)-4-phenyl-9H-pyrido[2,3-b]indol-6-yl] furan-2-sulfonate has a molecular weight of 511.52 g/mol, XLogP of 6.32, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-nitrophenyl)-4-phenyl-9H-pyrido[2,3-b]indol-6-yl] furan-2-sulfonate is sourced from PubChem (CID 58790951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).