propan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-[1-(1,2,4-triazol-1-yl)ethoxy]indol-2-yl]phenyl]carbamate

C27H28N6O3 — CID 140505142

About propan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-[1-(1,2,4-triazol-1-yl)ethoxy]indol-2-yl]phenyl]carbamate

propan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-[1-(1,2,4-triazol-1-yl)ethoxy]indol-2-yl]phenyl]carbamate (PubChem CID 140505142) has the molecular formula C27H28N6O3 and a molecular weight of 484.56 g/mol. Its IUPAC name is propan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-[1-(1,2,4-triazol-1-yl)ethoxy]indol-2-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: propan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-[1-(1,2,4-triazol-1-yl)ethoxy]indol-2-yl]phenyl]carbamate
• PubChem CID: 140505142
• Molecular Formula: C27H28N6O3
• Molecular Weight: 484.56 g/mol
• Exact Mass: 484.22
• IUPAC Name: propan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-[1-(1,2,4-triazol-1-yl)ethoxy]indol-2-yl]phenyl]carbamate
• SMILES: CC(C)OC(=O)Nc1ccc(-c2c(C#N)c3ccc(OC(C)n4cncn4)cc3n2C2CCC2)cc1
• InChI: InChI=1S/C27H28N6O3/c1-17(2)35-27(34)31-20-9-7-19(8-10-20)26-24(14-28)23-12-11-22(36-18(3)32-16-29-15-30-32)13-25(23)33(26)21-5-4-6-21/h7-13,15-18,21H,4-6H2,1-3H3,(H,31,34)
• InChIKey: MBJOWMDDOFAEPF-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 106.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.56
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-[1-(1,2,4-triazol-1-yl)ethoxy]indol-2-yl]phenyl]carbamate?

The IUPAC name of propan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-[1-(1,2,4-triazol-1-yl)ethoxy]indol-2-yl]phenyl]carbamate (CID 140505142) is propan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-[1-(1,2,4-triazol-1-yl)ethoxy]indol-2-yl]phenyl]carbamate.

What is the SMILES notation for propan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-[1-(1,2,4-triazol-1-yl)ethoxy]indol-2-yl]phenyl]carbamate?

The canonical SMILES for propan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-[1-(1,2,4-triazol-1-yl)ethoxy]indol-2-yl]phenyl]carbamate is CC(C)OC(=O)Nc1ccc(-c2c(C#N)c3ccc(OC(C)n4cncn4)cc3n2C2CCC2)cc1.

What is the InChIKey of propan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-[1-(1,2,4-triazol-1-yl)ethoxy]indol-2-yl]phenyl]carbamate?

The InChIKey is MBJOWMDDOFAEPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O3/c1-17(2)35-27(34)31-20-9-7-19(8-10-20)26-24(14-28)23-12-11-22(36-18(3)32-16-29-15-30-32)13-25(23)33(26)21-5-4-6-21/h7-13,15-18,21H,4-6H2,1-3H3,(H,31,34).

What are the key properties of propan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-[1-(1,2,4-triazol-1-yl)ethoxy]indol-2-yl]phenyl]carbamate?

propan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-[1-(1,2,4-triazol-1-yl)ethoxy]indol-2-yl]phenyl]carbamate has a molecular weight of 484.56 g/mol, XLogP of 6.05, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-[1-(1,2,4-triazol-1-yl)ethoxy]indol-2-yl]phenyl]carbamate is sourced from PubChem (CID 140505142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).