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

C27H19N3O3S2 — CID 58791070

IUPAC[3-(4-aminophenyl)-4-phenyl-9H-pyrido[2,3-b]indol-6-yl] thiophene-2-sulfonate
SMILESNc1ccc(-c2cnc3[nH]c4ccc(OS(=O)(=O)c5cccs5)cc4c3c2-c2ccccc2)cc1
InChIInChI=1S/C27H19N3O3S2/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,28H2,(H,29,30)
InChIKeyADHGYRNDAIBMQU-UHFFFAOYSA-N
MW497.60 g/mol
LogP6.46
Rot. Bonds5

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

[3-(4-aminophenyl)-4-phenyl-9H-pyrido[2,3-b]indol-6-yl] thiophene-2-sulfonate (PubChem CID 58791070) has the molecular formula C27H19N3O3S2 and a molecular weight of 497.60 g/mol. Its IUPAC name is [3-(4-aminophenyl)-4-phenyl-9H-pyrido[2,3-b]indol-6-yl] thiophene-2-sulfonate.

Molecular Properties

Compound Name[3-(4-aminophenyl)-4-phenyl-9H-pyrido[2,3-b]indol-6-yl] thiophene-2-sulfonate
PubChem CID58791070
Molecular FormulaC27H19N3O3S2
Molecular Weight497.60 g/mol
Exact Mass497.09
IUPAC Name[3-(4-aminophenyl)-4-phenyl-9H-pyrido[2,3-b]indol-6-yl] thiophene-2-sulfonate
SMILESNc1ccc(-c2cnc3[nH]c4ccc(OS(=O)(=O)c5cccs5)cc4c3c2-c2ccccc2)cc1
InChIInChI=1S/C27H19N3O3S2/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,28H2,(H,29,30)
InChIKeyADHGYRNDAIBMQU-UHFFFAOYSA-N
XLogP6.46
TPSA98.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.60
LogP ≤ 56.46
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'}

Analyze [3-(4-aminophenyl)-4-phenyl-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

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-(4-fluorophenyl)-4-phenyl-9H-pyrido[2,3-b]indol-6-yl] thiophene-2-sulfonate
CID 58790684
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-aminophenyl)-4-phenyl-9H-pyrido[2,3-b]indol-6-yl] thiophene-2-sulfonate?
The IUPAC name of [3-(4-aminophenyl)-4-phenyl-9H-pyrido[2,3-b]indol-6-yl] thiophene-2-sulfonate (CID 58791070) is [3-(4-aminophenyl)-4-phenyl-9H-pyrido[2,3-b]indol-6-yl] thiophene-2-sulfonate.
What is the SMILES notation for [3-(4-aminophenyl)-4-phenyl-9H-pyrido[2,3-b]indol-6-yl] thiophene-2-sulfonate?
The canonical SMILES for [3-(4-aminophenyl)-4-phenyl-9H-pyrido[2,3-b]indol-6-yl] thiophene-2-sulfonate is Nc1ccc(-c2cnc3[nH]c4ccc(OS(=O)(=O)c5cccs5)cc4c3c2-c2ccccc2)cc1.
What is the InChIKey of [3-(4-aminophenyl)-4-phenyl-9H-pyrido[2,3-b]indol-6-yl] thiophene-2-sulfonate?
The InChIKey is ADHGYRNDAIBMQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19N3O3S2/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,28H2,(H,29,30).
What are the key properties of [3-(4-aminophenyl)-4-phenyl-9H-pyrido[2,3-b]indol-6-yl] thiophene-2-sulfonate?
[3-(4-aminophenyl)-4-phenyl-9H-pyrido[2,3-b]indol-6-yl] thiophene-2-sulfonate has a molecular weight of 497.60 g/mol, XLogP of 6.46, 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] thiophene-2-sulfonate is sourced from PubChem (CID 58791070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).