2-[3,6-ditert-butyl-2-(3-pyridin-2-ylsulfanylphenyl)pyrido[2,3-b]indol-9-yl]phenol

C36H35N3OS — CID 154590193

About 2-[3,6-ditert-butyl-2-(3-pyridin-2-ylsulfanylphenyl)pyrido[2,3-b]indol-9-yl]phenol

2-[3,6-ditert-butyl-2-(3-pyridin-2-ylsulfanylphenyl)pyrido[2,3-b]indol-9-yl]phenol (PubChem CID 154590193) has the molecular formula C36H35N3OS and a molecular weight of 557.76 g/mol. Its IUPAC name is 2-[3,6-ditert-butyl-2-(3-pyridin-2-ylsulfanylphenyl)pyrido[2,3-b]indol-9-yl]phenol.

Molecular Properties

• Compound Name: 2-[3,6-ditert-butyl-2-(3-pyridin-2-ylsulfanylphenyl)pyrido[2,3-b]indol-9-yl]phenol
• PubChem CID: 154590193
• Molecular Formula: C36H35N3OS
• Molecular Weight: 557.76 g/mol
• Exact Mass: 557.25
• IUPAC Name: 2-[3,6-ditert-butyl-2-(3-pyridin-2-ylsulfanylphenyl)pyrido[2,3-b]indol-9-yl]phenol
• SMILES: CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)c(-c3cccc(Sc4ccccn4)c3)nc1n2-c1ccccc1O
• InChI: InChI=1S/C36H35N3OS/c1-35(2,3)24-17-18-29-26(21-24)27-22-28(36(4,5)6)33(38-34(27)39(29)30-14-7-8-15-31(30)40)23-12-11-13-25(20-23)41-32-16-9-10-19-37-32/h7-22,40H,1-6H3
• InChIKey: RHOLWMGZIYVUNS-UHFFFAOYSA-N
• XLogP: 9.69
• TPSA: 50.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.76
LogP ≤ 5	9.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[3,6-ditert-butyl-2-(3-pyridin-2-ylsulfanylphenyl)pyrido[2,3-b]indol-9-yl]phenol?

The IUPAC name of 2-[3,6-ditert-butyl-2-(3-pyridin-2-ylsulfanylphenyl)pyrido[2,3-b]indol-9-yl]phenol (CID 154590193) is 2-[3,6-ditert-butyl-2-(3-pyridin-2-ylsulfanylphenyl)pyrido[2,3-b]indol-9-yl]phenol.

What is the SMILES notation for 2-[3,6-ditert-butyl-2-(3-pyridin-2-ylsulfanylphenyl)pyrido[2,3-b]indol-9-yl]phenol?

The canonical SMILES for 2-[3,6-ditert-butyl-2-(3-pyridin-2-ylsulfanylphenyl)pyrido[2,3-b]indol-9-yl]phenol is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)c(-c3cccc(Sc4ccccn4)c3)nc1n2-c1ccccc1O.

What is the InChIKey of 2-[3,6-ditert-butyl-2-(3-pyridin-2-ylsulfanylphenyl)pyrido[2,3-b]indol-9-yl]phenol?

The InChIKey is RHOLWMGZIYVUNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35N3OS/c1-35(2,3)24-17-18-29-26(21-24)27-22-28(36(4,5)6)33(38-34(27)39(29)30-14-7-8-15-31(30)40)23-12-11-13-25(20-23)41-32-16-9-10-19-37-32/h7-22,40H,1-6H3.

What are the key properties of 2-[3,6-ditert-butyl-2-(3-pyridin-2-ylsulfanylphenyl)pyrido[2,3-b]indol-9-yl]phenol?

2-[3,6-ditert-butyl-2-(3-pyridin-2-ylsulfanylphenyl)pyrido[2,3-b]indol-9-yl]phenol has a molecular weight of 557.76 g/mol, XLogP of 9.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,6-ditert-butyl-2-(3-pyridin-2-ylsulfanylphenyl)pyrido[2,3-b]indol-9-yl]phenol is sourced from PubChem (CID 154590193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).