1-[4-[3-cyano-1-cyclobutyl-6-[(2-methyl-1,2,4-triazol-3-yl)oxy]indol-2-yl]phenyl]-3-cyclobutylurea

C27H27N7O2 — CID 59426201

About 1-[4-[3-cyano-1-cyclobutyl-6-[(2-methyl-1,2,4-triazol-3-yl)oxy]indol-2-yl]phenyl]-3-cyclobutylurea

1-[4-[3-cyano-1-cyclobutyl-6-[(2-methyl-1,2,4-triazol-3-yl)oxy]indol-2-yl]phenyl]-3-cyclobutylurea (PubChem CID 59426201) has the molecular formula C27H27N7O2 and a molecular weight of 481.56 g/mol. Its IUPAC name is 1-[4-[3-cyano-1-cyclobutyl-6-[(2-methyl-1,2,4-triazol-3-yl)oxy]indol-2-yl]phenyl]-3-cyclobutylurea.

Molecular Properties

• Compound Name: 1-[4-[3-cyano-1-cyclobutyl-6-[(2-methyl-1,2,4-triazol-3-yl)oxy]indol-2-yl]phenyl]-3-cyclobutylurea
• PubChem CID: 59426201
• Molecular Formula: C27H27N7O2
• Molecular Weight: 481.56 g/mol
• Exact Mass: 481.22
• IUPAC Name: 1-[4-[3-cyano-1-cyclobutyl-6-[(2-methyl-1,2,4-triazol-3-yl)oxy]indol-2-yl]phenyl]-3-cyclobutylurea
• SMILES: Cn1ncnc1Oc1ccc2c(C#N)c(-c3ccc(NC(=O)NC4CCC4)cc3)n(C3CCC3)c2c1
• InChI: InChI=1S/C27H27N7O2/c1-33-27(29-16-30-33)36-21-12-13-22-23(15-28)25(34(24(22)14-21)20-6-3-7-20)17-8-10-19(11-9-17)32-26(35)31-18-4-2-5-18/h8-14,16,18,20H,2-7H2,1H3,(H2,31,32,35)
• InChIKey: MNFGSGRGEZUMKR-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 109.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.56
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-cyano-1-cyclobutyl-6-[(2-methyl-1,2,4-triazol-3-yl)oxy]indol-2-yl]phenyl]-3-cyclobutylurea?

The IUPAC name of 1-[4-[3-cyano-1-cyclobutyl-6-[(2-methyl-1,2,4-triazol-3-yl)oxy]indol-2-yl]phenyl]-3-cyclobutylurea (CID 59426201) is 1-[4-[3-cyano-1-cyclobutyl-6-[(2-methyl-1,2,4-triazol-3-yl)oxy]indol-2-yl]phenyl]-3-cyclobutylurea.

What is the SMILES notation for 1-[4-[3-cyano-1-cyclobutyl-6-[(2-methyl-1,2,4-triazol-3-yl)oxy]indol-2-yl]phenyl]-3-cyclobutylurea?

The canonical SMILES for 1-[4-[3-cyano-1-cyclobutyl-6-[(2-methyl-1,2,4-triazol-3-yl)oxy]indol-2-yl]phenyl]-3-cyclobutylurea is Cn1ncnc1Oc1ccc2c(C#N)c(-c3ccc(NC(=O)NC4CCC4)cc3)n(C3CCC3)c2c1.

What is the InChIKey of 1-[4-[3-cyano-1-cyclobutyl-6-[(2-methyl-1,2,4-triazol-3-yl)oxy]indol-2-yl]phenyl]-3-cyclobutylurea?

The InChIKey is MNFGSGRGEZUMKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N7O2/c1-33-27(29-16-30-33)36-21-12-13-22-23(15-28)25(34(24(22)14-21)20-6-3-7-20)17-8-10-19(11-9-17)32-26(35)31-18-4-2-5-18/h8-14,16,18,20H,2-7H2,1H3,(H2,31,32,35).

What are the key properties of 1-[4-[3-cyano-1-cyclobutyl-6-[(2-methyl-1,2,4-triazol-3-yl)oxy]indol-2-yl]phenyl]-3-cyclobutylurea?

1-[4-[3-cyano-1-cyclobutyl-6-[(2-methyl-1,2,4-triazol-3-yl)oxy]indol-2-yl]phenyl]-3-cyclobutylurea has a molecular weight of 481.56 g/mol, XLogP of 5.50, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-cyano-1-cyclobutyl-6-[(2-methyl-1,2,4-triazol-3-yl)oxy]indol-2-yl]phenyl]-3-cyclobutylurea is sourced from PubChem (CID 59426201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).