[(1R)-1-cyclopropylethyl] N-[4-[3-amino-1-cyclobutyl-6-(difluoromethoxy)indol-2-yl]phenyl]carbamate

C25H27F2N3O3 — CID 70859026

About [(1R)-1-cyclopropylethyl] N-[4-[3-amino-1-cyclobutyl-6-(difluoromethoxy)indol-2-yl]phenyl]carbamate

[(1R)-1-cyclopropylethyl] N-[4-[3-amino-1-cyclobutyl-6-(difluoromethoxy)indol-2-yl]phenyl]carbamate (PubChem CID 70859026) has the molecular formula C25H27F2N3O3 and a molecular weight of 455.51 g/mol. Its IUPAC name is [(1R)-1-cyclopropylethyl] N-[4-[3-amino-1-cyclobutyl-6-(difluoromethoxy)indol-2-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: [(1R)-1-cyclopropylethyl] N-[4-[3-amino-1-cyclobutyl-6-(difluoromethoxy)indol-2-yl]phenyl]carbamate
• PubChem CID: 70859026
• Molecular Formula: C25H27F2N3O3
• Molecular Weight: 455.51 g/mol
• Exact Mass: 455.20
• IUPAC Name: [(1R)-1-cyclopropylethyl] N-[4-[3-amino-1-cyclobutyl-6-(difluoromethoxy)indol-2-yl]phenyl]carbamate
• SMILES: C[C@@H](OC(=O)Nc1ccc(-c2c(N)c3ccc(OC(F)F)cc3n2C2CCC2)cc1)C1CC1
• InChI: InChI=1S/C25H27F2N3O3/c1-14(15-5-6-15)32-25(31)29-17-9-7-16(8-10-17)23-22(28)20-12-11-19(33-24(26)27)13-21(20)30(23)18-3-2-4-18/h7-15,18,24H,2-6,28H2,1H3,(H,29,31)/t14-/m1/s1
• InChIKey: WLQKPWHIFLGZPZ-CQSZACIVSA-N
• XLogP: 6.56
• TPSA: 78.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.51
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-cyclopropylethyl] N-[4-[3-amino-1-cyclobutyl-6-(difluoromethoxy)indol-2-yl]phenyl]carbamate?

The IUPAC name of [(1R)-1-cyclopropylethyl] N-[4-[3-amino-1-cyclobutyl-6-(difluoromethoxy)indol-2-yl]phenyl]carbamate (CID 70859026) is [(1R)-1-cyclopropylethyl] N-[4-[3-amino-1-cyclobutyl-6-(difluoromethoxy)indol-2-yl]phenyl]carbamate.

What is the SMILES notation for [(1R)-1-cyclopropylethyl] N-[4-[3-amino-1-cyclobutyl-6-(difluoromethoxy)indol-2-yl]phenyl]carbamate?

The canonical SMILES for [(1R)-1-cyclopropylethyl] N-[4-[3-amino-1-cyclobutyl-6-(difluoromethoxy)indol-2-yl]phenyl]carbamate is C[C@@H](OC(=O)Nc1ccc(-c2c(N)c3ccc(OC(F)F)cc3n2C2CCC2)cc1)C1CC1.

What is the InChIKey of [(1R)-1-cyclopropylethyl] N-[4-[3-amino-1-cyclobutyl-6-(difluoromethoxy)indol-2-yl]phenyl]carbamate?

The InChIKey is WLQKPWHIFLGZPZ-CQSZACIVSA-N. The full InChI is InChI=1S/C25H27F2N3O3/c1-14(15-5-6-15)32-25(31)29-17-9-7-16(8-10-17)23-22(28)20-12-11-19(33-24(26)27)13-21(20)30(23)18-3-2-4-18/h7-15,18,24H,2-6,28H2,1H3,(H,29,31)/t14-/m1/s1.

What are the key properties of [(1R)-1-cyclopropylethyl] N-[4-[3-amino-1-cyclobutyl-6-(difluoromethoxy)indol-2-yl]phenyl]carbamate?

[(1R)-1-cyclopropylethyl] N-[4-[3-amino-1-cyclobutyl-6-(difluoromethoxy)indol-2-yl]phenyl]carbamate has a molecular weight of 455.51 g/mol, XLogP of 6.56, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-cyclopropylethyl] N-[4-[3-amino-1-cyclobutyl-6-(difluoromethoxy)indol-2-yl]phenyl]carbamate is sourced from PubChem (CID 70859026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).