2,6-bis(4-methoxyphenyl)-9-sulfanylpyrido[2,3-b]indole

C25H20N2O2S — CID 66767412

IUPAC2,6-bis(4-methoxyphenyl)-9-sulfanylpyrido[2,3-b]indole
SMILESCOc1ccc(-c2ccc3c(c2)c2ccc(-c4ccc(OC)cc4)nc2n3S)cc1
InChIInChI=1S/C25H20N2O2S/c1-28-19-8-3-16(4-9-19)18-7-14-24-22(15-18)21-12-13-23(26-25(21)27(24)30)17-5-10-20(29-2)11-6-17/h3-15,30H,1-2H3
InChIKeyPIFKMAUUHKNHTI-UHFFFAOYSA-N
MW412.51 g/mol
LogP6.23
Rot. Bonds4

About 2,6-bis(4-methoxyphenyl)-9-sulfanylpyrido[2,3-b]indole

2,6-bis(4-methoxyphenyl)-9-sulfanylpyrido[2,3-b]indole (PubChem CID 66767412) has the molecular formula C25H20N2O2S and a molecular weight of 412.51 g/mol. Its IUPAC name is 2,6-bis(4-methoxyphenyl)-9-sulfanylpyrido[2,3-b]indole.

Molecular Properties

Compound Name2,6-bis(4-methoxyphenyl)-9-sulfanylpyrido[2,3-b]indole
PubChem CID66767412
Molecular FormulaC25H20N2O2S
Molecular Weight412.51 g/mol
Exact Mass412.12
IUPAC Name2,6-bis(4-methoxyphenyl)-9-sulfanylpyrido[2,3-b]indole
SMILESCOc1ccc(-c2ccc3c(c2)c2ccc(-c4ccc(OC)cc4)nc2n3S)cc1
InChIInChI=1S/C25H20N2O2S/c1-28-19-8-3-16(4-9-19)18-7-14-24-22(15-18)21-12-13-23(26-25(21)27(24)30)17-5-10-20(29-2)11-6-17/h3-15,30H,1-2H3
InChIKeyPIFKMAUUHKNHTI-UHFFFAOYSA-N
XLogP6.23
TPSA36.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.51
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-bis(4-methoxyphenyl)-9-sulfanylpyrido[2,3-b]indole?
The IUPAC name of 2,6-bis(4-methoxyphenyl)-9-sulfanylpyrido[2,3-b]indole (CID 66767412) is 2,6-bis(4-methoxyphenyl)-9-sulfanylpyrido[2,3-b]indole.
What is the SMILES notation for 2,6-bis(4-methoxyphenyl)-9-sulfanylpyrido[2,3-b]indole?
The canonical SMILES for 2,6-bis(4-methoxyphenyl)-9-sulfanylpyrido[2,3-b]indole is COc1ccc(-c2ccc3c(c2)c2ccc(-c4ccc(OC)cc4)nc2n3S)cc1.
What is the InChIKey of 2,6-bis(4-methoxyphenyl)-9-sulfanylpyrido[2,3-b]indole?
The InChIKey is PIFKMAUUHKNHTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O2S/c1-28-19-8-3-16(4-9-19)18-7-14-24-22(15-18)21-12-13-23(26-25(21)27(24)30)17-5-10-20(29-2)11-6-17/h3-15,30H,1-2H3.
What are the key properties of 2,6-bis(4-methoxyphenyl)-9-sulfanylpyrido[2,3-b]indole?
2,6-bis(4-methoxyphenyl)-9-sulfanylpyrido[2,3-b]indole has a molecular weight of 412.51 g/mol, XLogP of 6.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(4-methoxyphenyl)-9-sulfanylpyrido[2,3-b]indole is sourced from PubChem (CID 66767412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).