3-(4-fluorophenyl)-4-pyridin-4-yl-6-thiophen-2-ylsulfanyloxy-9H-pyrido[2,3-b]indole

C26H16FN3OS2 — CID 143364253

IUPAC3-(4-fluorophenyl)-4-pyridin-4-yl-6-thiophen-2-ylsulfanyloxy-9H-pyrido[2,3-b]indole
SMILESFc1ccc(-c2cnc3[nH]c4ccc(OSc5cccs5)cc4c3c2-c2ccncc2)cc1
InChIInChI=1S/C26H16FN3OS2/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)31-33-23-2-1-13-32-23/h1-15H,(H,29,30)
InChIKeyNLYSYIXFHQNXMN-UHFFFAOYSA-N
MW469.57 g/mol
LogP7.73
Rot. Bonds5

About 3-(4-fluorophenyl)-4-pyridin-4-yl-6-thiophen-2-ylsulfanyloxy-9H-pyrido[2,3-b]indole

3-(4-fluorophenyl)-4-pyridin-4-yl-6-thiophen-2-ylsulfanyloxy-9H-pyrido[2,3-b]indole (PubChem CID 143364253) has the molecular formula C26H16FN3OS2 and a molecular weight of 469.57 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-4-pyridin-4-yl-6-thiophen-2-ylsulfanyloxy-9H-pyrido[2,3-b]indole.

Molecular Properties

Compound Name3-(4-fluorophenyl)-4-pyridin-4-yl-6-thiophen-2-ylsulfanyloxy-9H-pyrido[2,3-b]indole
PubChem CID143364253
Molecular FormulaC26H16FN3OS2
Molecular Weight469.57 g/mol
Exact Mass469.07
IUPAC Name3-(4-fluorophenyl)-4-pyridin-4-yl-6-thiophen-2-ylsulfanyloxy-9H-pyrido[2,3-b]indole
SMILESFc1ccc(-c2cnc3[nH]c4ccc(OSc5cccs5)cc4c3c2-c2ccncc2)cc1
InChIInChI=1S/C26H16FN3OS2/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)31-33-23-2-1-13-32-23/h1-15H,(H,29,30)
InChIKeyNLYSYIXFHQNXMN-UHFFFAOYSA-N
XLogP7.73
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.57
LogP ≤ 57.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-4-pyridin-4-yl-6-thiophen-2-ylsulfanyloxy-9H-pyrido[2,3-b]indole?
The IUPAC name of 3-(4-fluorophenyl)-4-pyridin-4-yl-6-thiophen-2-ylsulfanyloxy-9H-pyrido[2,3-b]indole (CID 143364253) is 3-(4-fluorophenyl)-4-pyridin-4-yl-6-thiophen-2-ylsulfanyloxy-9H-pyrido[2,3-b]indole.
What is the SMILES notation for 3-(4-fluorophenyl)-4-pyridin-4-yl-6-thiophen-2-ylsulfanyloxy-9H-pyrido[2,3-b]indole?
The canonical SMILES for 3-(4-fluorophenyl)-4-pyridin-4-yl-6-thiophen-2-ylsulfanyloxy-9H-pyrido[2,3-b]indole is Fc1ccc(-c2cnc3[nH]c4ccc(OSc5cccs5)cc4c3c2-c2ccncc2)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-4-pyridin-4-yl-6-thiophen-2-ylsulfanyloxy-9H-pyrido[2,3-b]indole?
The InChIKey is NLYSYIXFHQNXMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16FN3OS2/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)31-33-23-2-1-13-32-23/h1-15H,(H,29,30).
What are the key properties of 3-(4-fluorophenyl)-4-pyridin-4-yl-6-thiophen-2-ylsulfanyloxy-9H-pyrido[2,3-b]indole?
3-(4-fluorophenyl)-4-pyridin-4-yl-6-thiophen-2-ylsulfanyloxy-9H-pyrido[2,3-b]indole has a molecular weight of 469.57 g/mol, XLogP of 7.73, 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-pyridin-4-yl-6-thiophen-2-ylsulfanyloxy-9H-pyrido[2,3-b]indole is sourced from PubChem (CID 143364253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).