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

C27H17FN2O3S2 — CID 58790684

IUPAC[3-(4-fluorophenyl)-4-phenyl-9H-pyrido[2,3-b]indol-6-yl] thiophene-2-sulfonate
SMILESO=S(=O)(Oc1ccc2[nH]c3ncc(-c4ccc(F)cc4)c(-c4ccccc4)c3c2c1)c1cccs1
InChIInChI=1S/C27H17FN2O3S2/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)33-35(31,32)24-7-4-14-34-24/h1-16H,(H,29,30)
InChIKeyPWHLLDCTZBVSNK-UHFFFAOYSA-N
MW500.58 g/mol
LogP7.02
Rot. Bonds5

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

[3-(4-fluorophenyl)-4-phenyl-9H-pyrido[2,3-b]indol-6-yl] thiophene-2-sulfonate (PubChem CID 58790684) has the molecular formula C27H17FN2O3S2 and a molecular weight of 500.58 g/mol. Its IUPAC name is [3-(4-fluorophenyl)-4-phenyl-9H-pyrido[2,3-b]indol-6-yl] thiophene-2-sulfonate.

Molecular Properties

Compound Name[3-(4-fluorophenyl)-4-phenyl-9H-pyrido[2,3-b]indol-6-yl] thiophene-2-sulfonate
PubChem CID58790684
Molecular FormulaC27H17FN2O3S2
Molecular Weight500.58 g/mol
Exact Mass500.07
IUPAC Name[3-(4-fluorophenyl)-4-phenyl-9H-pyrido[2,3-b]indol-6-yl] thiophene-2-sulfonate
SMILESO=S(=O)(Oc1ccc2[nH]c3ncc(-c4ccc(F)cc4)c(-c4ccccc4)c3c2c1)c1cccs1
InChIInChI=1S/C27H17FN2O3S2/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)33-35(31,32)24-7-4-14-34-24/h1-16H,(H,29,30)
InChIKeyPWHLLDCTZBVSNK-UHFFFAOYSA-N
XLogP7.02
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.58
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

US9796708, Example 348
CID 90421585
3-(4-methoxyphenyl)-4-thiophen-2-yl-9H-pyrido[2,3-b]indole
CID 15723652
[3-(4-fluorophenyl)-4-pyridin-4-yl-9H-pyrido[2,3-b]indol-6-yl] thiophene-2-sulfonate
CID 58790630
[3-(9H-pyrido[2,3-b]indol-4-yl)phenyl] trifluoromethanesulfonate
CID 90389661
3-(4-fluorophenyl)-4-pyridin-4-yl-6-thiophen-2-ylsulfanyloxy-9H-pyrido[2,3-b]indole
CID 143364253
[3-(4-fluorophenyl)-4-phenyl-9H-pyrido[2,3-b]indol-6-yl] thiophene-2-sulfinate
CID 143364296
2-(5-methoxy-1H-indol-3-yl)-4-(4-methylphenyl)sulfonyl-1H-pyrrolo[2,3-b]pyridine
CID 21107310
2-(5-methoxy-1H-indol-3-yl)-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolo[2,3-b]pyridine
CID 22477253
3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-2-yl]-1H-indol-5-ol
CID 22477556
2-(5-methoxy-1H-indol-3-yl)-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolo[2,3-b]pyridine
CID 22477650
[3-[4-[methyl(methylsulfonyl)amino]phenyl]-4-phenyl-9H-pyrido[2,3-b]indol-6-yl] benzenesulfonate
CID 58790525
[3-[4-[4-(dimethylamino)butanoyl-methylamino]phenyl]-4-phenyl-9H-pyrido[2,3-b]indol-6-yl] thiophene-2-sulfonate
CID 58790543

Frequently Asked Questions

What is the IUPAC name of [3-(4-fluorophenyl)-4-phenyl-9H-pyrido[2,3-b]indol-6-yl] thiophene-2-sulfonate?
The IUPAC name of [3-(4-fluorophenyl)-4-phenyl-9H-pyrido[2,3-b]indol-6-yl] thiophene-2-sulfonate (CID 58790684) is [3-(4-fluorophenyl)-4-phenyl-9H-pyrido[2,3-b]indol-6-yl] thiophene-2-sulfonate.
What is the SMILES notation for [3-(4-fluorophenyl)-4-phenyl-9H-pyrido[2,3-b]indol-6-yl] thiophene-2-sulfonate?
The canonical SMILES for [3-(4-fluorophenyl)-4-phenyl-9H-pyrido[2,3-b]indol-6-yl] thiophene-2-sulfonate is O=S(=O)(Oc1ccc2[nH]c3ncc(-c4ccc(F)cc4)c(-c4ccccc4)c3c2c1)c1cccs1.
What is the InChIKey of [3-(4-fluorophenyl)-4-phenyl-9H-pyrido[2,3-b]indol-6-yl] thiophene-2-sulfonate?
The InChIKey is PWHLLDCTZBVSNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17FN2O3S2/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)33-35(31,32)24-7-4-14-34-24/h1-16H,(H,29,30).
What are the key properties of [3-(4-fluorophenyl)-4-phenyl-9H-pyrido[2,3-b]indol-6-yl] thiophene-2-sulfonate?
[3-(4-fluorophenyl)-4-phenyl-9H-pyrido[2,3-b]indol-6-yl] thiophene-2-sulfonate has a molecular weight of 500.58 g/mol, XLogP of 7.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-fluorophenyl)-4-phenyl-9H-pyrido[2,3-b]indol-6-yl] thiophene-2-sulfonate is sourced from PubChem (CID 58790684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).