[(2R)-1,1,1-trifluoropropan-2-yl] N-[4-[3-cyano-1-cyclopropyl-6-(methylsulfonylmethoxy)indol-2-yl]phenyl]carbamate

C24H22F3N3O5S — CID 59425811

About [(2R)-1,1,1-trifluoropropan-2-yl] N-[4-[3-cyano-1-cyclopropyl-6-(methylsulfonylmethoxy)indol-2-yl]phenyl]carbamate

[(2R)-1,1,1-trifluoropropan-2-yl] N-[4-[3-cyano-1-cyclopropyl-6-(methylsulfonylmethoxy)indol-2-yl]phenyl]carbamate (PubChem CID 59425811) has the molecular formula C24H22F3N3O5S and a molecular weight of 521.52 g/mol. Its IUPAC name is [(2R)-1,1,1-trifluoropropan-2-yl] N-[4-[3-cyano-1-cyclopropyl-6-(methylsulfonylmethoxy)indol-2-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: [(2R)-1,1,1-trifluoropropan-2-yl] N-[4-[3-cyano-1-cyclopropyl-6-(methylsulfonylmethoxy)indol-2-yl]phenyl]carbamate
• PubChem CID: 59425811
• Molecular Formula: C24H22F3N3O5S
• Molecular Weight: 521.52 g/mol
• Exact Mass: 521.12
• IUPAC Name: [(2R)-1,1,1-trifluoropropan-2-yl] N-[4-[3-cyano-1-cyclopropyl-6-(methylsulfonylmethoxy)indol-2-yl]phenyl]carbamate
• SMILES: C[C@@H](OC(=O)Nc1ccc(-c2c(C#N)c3ccc(OCS(C)(=O)=O)cc3n2C2CC2)cc1)C(F)(F)F
• InChI: InChI=1S/C24H22F3N3O5S/c1-14(24(25,26)27)35-23(31)29-16-5-3-15(4-6-16)22-20(12-28)19-10-9-18(34-13-36(2,32)33)11-21(19)30(22)17-7-8-17/h3-6,9-11,14,17H,7-8,13H2,1-2H3,(H,29,31)/t14-/m1/s1
• InChIKey: XETFZYAXGGADLH-CQSZACIVSA-N
• XLogP: 5.40
• TPSA: 110.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.52
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(2R)-1,1,1-trifluoropropan-2-yl] N-[4-[3-cyano-1-cyclopropyl-6-(methylsulfonylmethoxy)indol-2-yl]phenyl]carbamate?

The IUPAC name of [(2R)-1,1,1-trifluoropropan-2-yl] N-[4-[3-cyano-1-cyclopropyl-6-(methylsulfonylmethoxy)indol-2-yl]phenyl]carbamate (CID 59425811) is [(2R)-1,1,1-trifluoropropan-2-yl] N-[4-[3-cyano-1-cyclopropyl-6-(methylsulfonylmethoxy)indol-2-yl]phenyl]carbamate.

What is the SMILES notation for [(2R)-1,1,1-trifluoropropan-2-yl] N-[4-[3-cyano-1-cyclopropyl-6-(methylsulfonylmethoxy)indol-2-yl]phenyl]carbamate?

The canonical SMILES for [(2R)-1,1,1-trifluoropropan-2-yl] N-[4-[3-cyano-1-cyclopropyl-6-(methylsulfonylmethoxy)indol-2-yl]phenyl]carbamate is C[C@@H](OC(=O)Nc1ccc(-c2c(C#N)c3ccc(OCS(C)(=O)=O)cc3n2C2CC2)cc1)C(F)(F)F.

What is the InChIKey of [(2R)-1,1,1-trifluoropropan-2-yl] N-[4-[3-cyano-1-cyclopropyl-6-(methylsulfonylmethoxy)indol-2-yl]phenyl]carbamate?

The InChIKey is XETFZYAXGGADLH-CQSZACIVSA-N. The full InChI is InChI=1S/C24H22F3N3O5S/c1-14(24(25,26)27)35-23(31)29-16-5-3-15(4-6-16)22-20(12-28)19-10-9-18(34-13-36(2,32)33)11-21(19)30(22)17-7-8-17/h3-6,9-11,14,17H,7-8,13H2,1-2H3,(H,29,31)/t14-/m1/s1.

What are the key properties of [(2R)-1,1,1-trifluoropropan-2-yl] N-[4-[3-cyano-1-cyclopropyl-6-(methylsulfonylmethoxy)indol-2-yl]phenyl]carbamate?

[(2R)-1,1,1-trifluoropropan-2-yl] N-[4-[3-cyano-1-cyclopropyl-6-(methylsulfonylmethoxy)indol-2-yl]phenyl]carbamate has a molecular weight of 521.52 g/mol, XLogP of 5.40, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1,1,1-trifluoropropan-2-yl] N-[4-[3-cyano-1-cyclopropyl-6-(methylsulfonylmethoxy)indol-2-yl]phenyl]carbamate is sourced from PubChem (CID 59425811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).