1-(4-fluorocyclohexyl)ethyl N-[4-[3-cyano-1-cyclopropyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]carbamate

C32H36FN3O4 — CID 59425302

About 1-(4-fluorocyclohexyl)ethyl N-[4-[3-cyano-1-cyclopropyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]carbamate

1-(4-fluorocyclohexyl)ethyl N-[4-[3-cyano-1-cyclopropyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]carbamate (PubChem CID 59425302) has the molecular formula C32H36FN3O4 and a molecular weight of 545.66 g/mol. Its IUPAC name is 1-(4-fluorocyclohexyl)ethyl N-[4-[3-cyano-1-cyclopropyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: 1-(4-fluorocyclohexyl)ethyl N-[4-[3-cyano-1-cyclopropyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]carbamate
• PubChem CID: 59425302
• Molecular Formula: C32H36FN3O4
• Molecular Weight: 545.66 g/mol
• Exact Mass: 545.27
• IUPAC Name: 1-(4-fluorocyclohexyl)ethyl N-[4-[3-cyano-1-cyclopropyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]carbamate
• SMILES: CC(OC(=O)Nc1ccc(-c2c(C#N)c3ccc(OC4CCOCC4)cc3n2C2CC2)cc1)C1CCC(F)CC1
• InChI: InChI=1S/C32H36FN3O4/c1-20(21-2-6-23(33)7-3-21)39-32(37)35-24-8-4-22(5-9-24)31-29(19-34)28-13-12-27(40-26-14-16-38-17-15-26)18-30(28)36(31)25-10-11-25/h4-5,8-9,12-13,18,20-21,23,25-26H,2-3,6-7,10-11,14-17H2,1H3,(H,35,37)
• InChIKey: WCFAEUVHTSOKNB-UHFFFAOYSA-N
• XLogP: 7.54
• TPSA: 85.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.66
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorocyclohexyl)ethyl N-[4-[3-cyano-1-cyclopropyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]carbamate?

The IUPAC name of 1-(4-fluorocyclohexyl)ethyl N-[4-[3-cyano-1-cyclopropyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]carbamate (CID 59425302) is 1-(4-fluorocyclohexyl)ethyl N-[4-[3-cyano-1-cyclopropyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]carbamate.

What is the SMILES notation for 1-(4-fluorocyclohexyl)ethyl N-[4-[3-cyano-1-cyclopropyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]carbamate?

The canonical SMILES for 1-(4-fluorocyclohexyl)ethyl N-[4-[3-cyano-1-cyclopropyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]carbamate is CC(OC(=O)Nc1ccc(-c2c(C#N)c3ccc(OC4CCOCC4)cc3n2C2CC2)cc1)C1CCC(F)CC1.

What is the InChIKey of 1-(4-fluorocyclohexyl)ethyl N-[4-[3-cyano-1-cyclopropyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]carbamate?

The InChIKey is WCFAEUVHTSOKNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36FN3O4/c1-20(21-2-6-23(33)7-3-21)39-32(37)35-24-8-4-22(5-9-24)31-29(19-34)28-13-12-27(40-26-14-16-38-17-15-26)18-30(28)36(31)25-10-11-25/h4-5,8-9,12-13,18,20-21,23,25-26H,2-3,6-7,10-11,14-17H2,1H3,(H,35,37).

What are the key properties of 1-(4-fluorocyclohexyl)ethyl N-[4-[3-cyano-1-cyclopropyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]carbamate?

1-(4-fluorocyclohexyl)ethyl N-[4-[3-cyano-1-cyclopropyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]carbamate has a molecular weight of 545.66 g/mol, XLogP of 7.54, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-fluorocyclohexyl)ethyl N-[4-[3-cyano-1-cyclopropyl-6-(oxan-4-yloxy)indol-2-yl]phenyl]carbamate is sourced from PubChem (CID 59425302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).