[4-[3-cyano-1-cyclobutyl-6-(2-imidazol-1-ylethoxy)indol-2-yl]phenyl]-propylsulfonylazanium

C27H30N5O3S+ — CID 143511116

About [4-[3-cyano-1-cyclobutyl-6-(2-imidazol-1-ylethoxy)indol-2-yl]phenyl]-propylsulfonylazanium

[4-[3-cyano-1-cyclobutyl-6-(2-imidazol-1-ylethoxy)indol-2-yl]phenyl]-propylsulfonylazanium (PubChem CID 143511116) has the molecular formula C27H30N5O3S+ and a molecular weight of 504.64 g/mol. Its IUPAC name is [4-[3-cyano-1-cyclobutyl-6-(2-imidazol-1-ylethoxy)indol-2-yl]phenyl]-propylsulfonylazanium.

Molecular Properties

• Compound Name: [4-[3-cyano-1-cyclobutyl-6-(2-imidazol-1-ylethoxy)indol-2-yl]phenyl]-propylsulfonylazanium
• PubChem CID: 143511116
• Molecular Formula: C27H30N5O3S+
• Molecular Weight: 504.64 g/mol
• Exact Mass: 504.21
• IUPAC Name: [4-[3-cyano-1-cyclobutyl-6-(2-imidazol-1-ylethoxy)indol-2-yl]phenyl]-propylsulfonylazanium
• SMILES: CCCS(=O)(=O)[NH2+]c1ccc(-c2c(C#N)c3ccc(OCCn4ccnc4)cc3n2C2CCC2)cc1
• InChI: InChI=1S/C27H29N5O3S/c1-2-16-36(33,34)30-21-8-6-20(7-9-21)27-25(18-28)24-11-10-23(35-15-14-31-13-12-29-19-31)17-26(24)32(27)22-4-3-5-22/h6-13,17,19,22,30H,2-5,14-16H2,1H3/p+1
• InChIKey: KQEBPOMDXLYOGF-UHFFFAOYSA-O
• XLogP: 4.12
• TPSA: 106.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.64
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[3-cyano-1-cyclobutyl-6-(2-imidazol-1-ylethoxy)indol-2-yl]phenyl]-propylsulfonylazanium?

The IUPAC name of [4-[3-cyano-1-cyclobutyl-6-(2-imidazol-1-ylethoxy)indol-2-yl]phenyl]-propylsulfonylazanium (CID 143511116) is [4-[3-cyano-1-cyclobutyl-6-(2-imidazol-1-ylethoxy)indol-2-yl]phenyl]-propylsulfonylazanium.

What is the SMILES notation for [4-[3-cyano-1-cyclobutyl-6-(2-imidazol-1-ylethoxy)indol-2-yl]phenyl]-propylsulfonylazanium?

The canonical SMILES for [4-[3-cyano-1-cyclobutyl-6-(2-imidazol-1-ylethoxy)indol-2-yl]phenyl]-propylsulfonylazanium is CCCS(=O)(=O)[NH2+]c1ccc(-c2c(C#N)c3ccc(OCCn4ccnc4)cc3n2C2CCC2)cc1.

What is the InChIKey of [4-[3-cyano-1-cyclobutyl-6-(2-imidazol-1-ylethoxy)indol-2-yl]phenyl]-propylsulfonylazanium?

The InChIKey is KQEBPOMDXLYOGF-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H29N5O3S/c1-2-16-36(33,34)30-21-8-6-20(7-9-21)27-25(18-28)24-11-10-23(35-15-14-31-13-12-29-19-31)17-26(24)32(27)22-4-3-5-22/h6-13,17,19,22,30H,2-5,14-16H2,1H3/p+1.

What are the key properties of [4-[3-cyano-1-cyclobutyl-6-(2-imidazol-1-ylethoxy)indol-2-yl]phenyl]-propylsulfonylazanium?

[4-[3-cyano-1-cyclobutyl-6-(2-imidazol-1-ylethoxy)indol-2-yl]phenyl]-propylsulfonylazanium has a molecular weight of 504.64 g/mol, XLogP of 4.12, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-cyano-1-cyclobutyl-6-(2-imidazol-1-ylethoxy)indol-2-yl]phenyl]-propylsulfonylazanium is sourced from PubChem (CID 143511116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).