N-[4-[3-cyano-6-[(3-cyano-2-pyridinyl)oxy]-1-cyclobutylindol-2-yl]-3-hydroxyphenyl]propane-1-sulfonamide

C28H25N5O4S — CID 59426031

About N-[4-[3-cyano-6-[(3-cyano-2-pyridinyl)oxy]-1-cyclobutylindol-2-yl]-3-hydroxyphenyl]propane-1-sulfonamide

N-[4-[3-cyano-6-[(3-cyano-2-pyridinyl)oxy]-1-cyclobutylindol-2-yl]-3-hydroxyphenyl]propane-1-sulfonamide (PubChem CID 59426031) has the molecular formula C28H25N5O4S and a molecular weight of 527.61 g/mol. Its IUPAC name is N-[4-[3-cyano-6-[(3-cyano-2-pyridinyl)oxy]-1-cyclobutylindol-2-yl]-3-hydroxyphenyl]propane-1-sulfonamide.

Molecular Properties

• Compound Name: N-[4-[3-cyano-6-[(3-cyano-2-pyridinyl)oxy]-1-cyclobutylindol-2-yl]-3-hydroxyphenyl]propane-1-sulfonamide
• PubChem CID: 59426031
• Molecular Formula: C28H25N5O4S
• Molecular Weight: 527.61 g/mol
• Exact Mass: 527.16
• IUPAC Name: N-[4-[3-cyano-6-[(3-cyano-2-pyridinyl)oxy]-1-cyclobutylindol-2-yl]-3-hydroxyphenyl]propane-1-sulfonamide
• SMILES: CCCS(=O)(=O)Nc1ccc(-c2c(C#N)c3ccc(Oc4ncccc4C#N)cc3n2C2CCC2)c(O)c1
• InChI: InChI=1S/C28H25N5O4S/c1-2-13-38(35,36)32-19-8-10-23(26(34)14-19)27-24(17-30)22-11-9-21(15-25(22)33(27)20-6-3-7-20)37-28-18(16-29)5-4-12-31-28/h4-5,8-12,14-15,20,32,34H,2-3,6-7,13H2,1H3
• InChIKey: CFIOEKHBNFMYLY-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 141.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.61
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-cyano-6-[(3-cyano-2-pyridinyl)oxy]-1-cyclobutylindol-2-yl]-3-hydroxyphenyl]propane-1-sulfonamide?

The IUPAC name of N-[4-[3-cyano-6-[(3-cyano-2-pyridinyl)oxy]-1-cyclobutylindol-2-yl]-3-hydroxyphenyl]propane-1-sulfonamide (CID 59426031) is N-[4-[3-cyano-6-[(3-cyano-2-pyridinyl)oxy]-1-cyclobutylindol-2-yl]-3-hydroxyphenyl]propane-1-sulfonamide.

What is the SMILES notation for N-[4-[3-cyano-6-[(3-cyano-2-pyridinyl)oxy]-1-cyclobutylindol-2-yl]-3-hydroxyphenyl]propane-1-sulfonamide?

The canonical SMILES for N-[4-[3-cyano-6-[(3-cyano-2-pyridinyl)oxy]-1-cyclobutylindol-2-yl]-3-hydroxyphenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1ccc(-c2c(C#N)c3ccc(Oc4ncccc4C#N)cc3n2C2CCC2)c(O)c1.

What is the InChIKey of N-[4-[3-cyano-6-[(3-cyano-2-pyridinyl)oxy]-1-cyclobutylindol-2-yl]-3-hydroxyphenyl]propane-1-sulfonamide?

The InChIKey is CFIOEKHBNFMYLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5O4S/c1-2-13-38(35,36)32-19-8-10-23(26(34)14-19)27-24(17-30)22-11-9-21(15-25(22)33(27)20-6-3-7-20)37-28-18(16-29)5-4-12-31-28/h4-5,8-12,14-15,20,32,34H,2-3,6-7,13H2,1H3.

What are the key properties of N-[4-[3-cyano-6-[(3-cyano-2-pyridinyl)oxy]-1-cyclobutylindol-2-yl]-3-hydroxyphenyl]propane-1-sulfonamide?

N-[4-[3-cyano-6-[(3-cyano-2-pyridinyl)oxy]-1-cyclobutylindol-2-yl]-3-hydroxyphenyl]propane-1-sulfonamide has a molecular weight of 527.61 g/mol, XLogP of 5.82, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-cyano-6-[(3-cyano-2-pyridinyl)oxy]-1-cyclobutylindol-2-yl]-3-hydroxyphenyl]propane-1-sulfonamide is sourced from PubChem (CID 59426031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).