[3-(4-fluorophenyl)-4-pyridin-4-yl-9H-pyrido[2,3-b]indol-6-yl] thiophene-2-sulfonate

C26H16FN3O3S2 — CID 58790630

IUPAC[3-(4-fluorophenyl)-4-pyridin-4-yl-9H-pyrido[2,3-b]indol-6-yl] thiophene-2-sulfonate
SMILESO=S(=O)(Oc1ccc2[nH]c3ncc(-c4ccc(F)cc4)c(-c4ccncc4)c3c2c1)c1cccs1
InChIInChI=1S/C26H16FN3O3S2/c27-18-5-3-16(4-6-18)21-15-29-26-25(24(21)17-9-11-28-12-10-17)20-14-19(7-8-22(20)30-26)33-35(31,32)23-2-1-13-34-23/h1-15H,(H,29,30)
InChIKeyKXEQXEWZXYPDTG-UHFFFAOYSA-N
MW501.56 g/mol
LogP6.41
Rot. Bonds5

About [3-(4-fluorophenyl)-4-pyridin-4-yl-9H-pyrido[2,3-b]indol-6-yl] thiophene-2-sulfonate

[3-(4-fluorophenyl)-4-pyridin-4-yl-9H-pyrido[2,3-b]indol-6-yl] thiophene-2-sulfonate (PubChem CID 58790630) has the molecular formula C26H16FN3O3S2 and a molecular weight of 501.56 g/mol. Its IUPAC name is [3-(4-fluorophenyl)-4-pyridin-4-yl-9H-pyrido[2,3-b]indol-6-yl] thiophene-2-sulfonate.

Molecular Properties

Compound Name[3-(4-fluorophenyl)-4-pyridin-4-yl-9H-pyrido[2,3-b]indol-6-yl] thiophene-2-sulfonate
PubChem CID58790630
Molecular FormulaC26H16FN3O3S2
Molecular Weight501.56 g/mol
Exact Mass501.06
IUPAC Name[3-(4-fluorophenyl)-4-pyridin-4-yl-9H-pyrido[2,3-b]indol-6-yl] thiophene-2-sulfonate
SMILESO=S(=O)(Oc1ccc2[nH]c3ncc(-c4ccc(F)cc4)c(-c4ccncc4)c3c2c1)c1cccs1
InChIInChI=1S/C26H16FN3O3S2/c27-18-5-3-16(4-6-18)21-15-29-26-25(24(21)17-9-11-28-12-10-17)20-14-19(7-8-22(20)30-26)33-35(31,32)23-2-1-13-34-23/h1-15H,(H,29,30)
InChIKeyKXEQXEWZXYPDTG-UHFFFAOYSA-N
XLogP6.41
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.56
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [3-(4-fluorophenyl)-4-pyridin-4-yl-9H-pyrido[2,3-b]indol-6-yl] thiophene-2-sulfonate 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 [3-(4-fluorophenyl)-4-pyridin-4-yl-9H-pyrido[2,3-b]indol-6-yl] thiophene-2-sulfonate?
The IUPAC name of [3-(4-fluorophenyl)-4-pyridin-4-yl-9H-pyrido[2,3-b]indol-6-yl] thiophene-2-sulfonate (CID 58790630) is [3-(4-fluorophenyl)-4-pyridin-4-yl-9H-pyrido[2,3-b]indol-6-yl] thiophene-2-sulfonate.
What is the SMILES notation for [3-(4-fluorophenyl)-4-pyridin-4-yl-9H-pyrido[2,3-b]indol-6-yl] thiophene-2-sulfonate?
The canonical SMILES for [3-(4-fluorophenyl)-4-pyridin-4-yl-9H-pyrido[2,3-b]indol-6-yl] thiophene-2-sulfonate is O=S(=O)(Oc1ccc2[nH]c3ncc(-c4ccc(F)cc4)c(-c4ccncc4)c3c2c1)c1cccs1.
What is the InChIKey of [3-(4-fluorophenyl)-4-pyridin-4-yl-9H-pyrido[2,3-b]indol-6-yl] thiophene-2-sulfonate?
The InChIKey is KXEQXEWZXYPDTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16FN3O3S2/c27-18-5-3-16(4-6-18)21-15-29-26-25(24(21)17-9-11-28-12-10-17)20-14-19(7-8-22(20)30-26)33-35(31,32)23-2-1-13-34-23/h1-15H,(H,29,30).
What are the key properties of [3-(4-fluorophenyl)-4-pyridin-4-yl-9H-pyrido[2,3-b]indol-6-yl] thiophene-2-sulfonate?
[3-(4-fluorophenyl)-4-pyridin-4-yl-9H-pyrido[2,3-b]indol-6-yl] thiophene-2-sulfonate has a molecular weight of 501.56 g/mol, XLogP of 6.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-fluorophenyl)-4-pyridin-4-yl-9H-pyrido[2,3-b]indol-6-yl] thiophene-2-sulfonate is sourced from PubChem (CID 58790630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).