[(1R)-1-phenylethyl] N-[4-[3-cyano-1-cyclobutyl-6-(1,3-dioxan-5-yloxy)indol-2-yl]phenyl]carbamate

C32H31N3O5 — CID 59425784

About [(1R)-1-phenylethyl] N-[4-[3-cyano-1-cyclobutyl-6-(1,3-dioxan-5-yloxy)indol-2-yl]phenyl]carbamate

[(1R)-1-phenylethyl] N-[4-[3-cyano-1-cyclobutyl-6-(1,3-dioxan-5-yloxy)indol-2-yl]phenyl]carbamate (PubChem CID 59425784) has the molecular formula C32H31N3O5 and a molecular weight of 537.62 g/mol. Its IUPAC name is [(1R)-1-phenylethyl] N-[4-[3-cyano-1-cyclobutyl-6-(1,3-dioxan-5-yloxy)indol-2-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: [(1R)-1-phenylethyl] N-[4-[3-cyano-1-cyclobutyl-6-(1,3-dioxan-5-yloxy)indol-2-yl]phenyl]carbamate
• PubChem CID: 59425784
• Molecular Formula: C32H31N3O5
• Molecular Weight: 537.62 g/mol
• Exact Mass: 537.23
• IUPAC Name: [(1R)-1-phenylethyl] N-[4-[3-cyano-1-cyclobutyl-6-(1,3-dioxan-5-yloxy)indol-2-yl]phenyl]carbamate
• SMILES: C[C@@H](OC(=O)Nc1ccc(-c2c(C#N)c3ccc(OC4COCOC4)cc3n2C2CCC2)cc1)c1ccccc1
• InChI: InChI=1S/C32H31N3O5/c1-21(22-6-3-2-4-7-22)39-32(36)34-24-12-10-23(11-13-24)31-29(17-33)28-15-14-26(40-27-18-37-20-38-19-27)16-30(28)35(31)25-8-5-9-25/h2-4,6-7,10-16,21,25,27H,5,8-9,18-20H2,1H3,(H,34,36)/t21-/m1/s1
• InChIKey: XCXSSDFRDKYXDT-OAQYLSRUSA-N
• XLogP: 6.97
• TPSA: 94.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.62
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-phenylethyl] N-[4-[3-cyano-1-cyclobutyl-6-(1,3-dioxan-5-yloxy)indol-2-yl]phenyl]carbamate?

The IUPAC name of [(1R)-1-phenylethyl] N-[4-[3-cyano-1-cyclobutyl-6-(1,3-dioxan-5-yloxy)indol-2-yl]phenyl]carbamate (CID 59425784) is [(1R)-1-phenylethyl] N-[4-[3-cyano-1-cyclobutyl-6-(1,3-dioxan-5-yloxy)indol-2-yl]phenyl]carbamate.

What is the SMILES notation for [(1R)-1-phenylethyl] N-[4-[3-cyano-1-cyclobutyl-6-(1,3-dioxan-5-yloxy)indol-2-yl]phenyl]carbamate?

The canonical SMILES for [(1R)-1-phenylethyl] N-[4-[3-cyano-1-cyclobutyl-6-(1,3-dioxan-5-yloxy)indol-2-yl]phenyl]carbamate is C[C@@H](OC(=O)Nc1ccc(-c2c(C#N)c3ccc(OC4COCOC4)cc3n2C2CCC2)cc1)c1ccccc1.

What is the InChIKey of [(1R)-1-phenylethyl] N-[4-[3-cyano-1-cyclobutyl-6-(1,3-dioxan-5-yloxy)indol-2-yl]phenyl]carbamate?

The InChIKey is XCXSSDFRDKYXDT-OAQYLSRUSA-N. The full InChI is InChI=1S/C32H31N3O5/c1-21(22-6-3-2-4-7-22)39-32(36)34-24-12-10-23(11-13-24)31-29(17-33)28-15-14-26(40-27-18-37-20-38-19-27)16-30(28)35(31)25-8-5-9-25/h2-4,6-7,10-16,21,25,27H,5,8-9,18-20H2,1H3,(H,34,36)/t21-/m1/s1.

What are the key properties of [(1R)-1-phenylethyl] N-[4-[3-cyano-1-cyclobutyl-6-(1,3-dioxan-5-yloxy)indol-2-yl]phenyl]carbamate?

[(1R)-1-phenylethyl] N-[4-[3-cyano-1-cyclobutyl-6-(1,3-dioxan-5-yloxy)indol-2-yl]phenyl]carbamate has a molecular weight of 537.62 g/mol, XLogP of 6.97, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-phenylethyl] N-[4-[3-cyano-1-cyclobutyl-6-(1,3-dioxan-5-yloxy)indol-2-yl]phenyl]carbamate is sourced from PubChem (CID 59425784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).