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

C25H24F3N3O5S — CID 59426366

IUPAC[(2R)-1,1,1-trifluoropropan-2-yl] N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(methylsulfonylmethoxy)indol-2-yl]phenyl]carbamate
SMILESC[C@@H](OC(=O)Nc1ccc(-c2c(C#N)c3ccc(OCS(C)(=O)=O)cc3n2CC2CC2)cc1)C(F)(F)F
InChIInChI=1S/C25H24F3N3O5S/c1-15(25(26,27)28)36-24(32)30-18-7-5-17(6-8-18)23-21(12-29)20-10-9-19(35-14-37(2,33)34)11-22(20)31(23)13-16-3-4-16/h5-11,15-16H,3-4,13-14H2,1-2H3,(H,30,32)/t15-/m1/s1
InChIKeyFRTWDMBZAYNVJR-OAHLLOKOSA-N
MW535.54 g/mol
LogP5.47
Rot. Bonds8

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

[(2R)-1,1,1-trifluoropropan-2-yl] N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(methylsulfonylmethoxy)indol-2-yl]phenyl]carbamate (PubChem CID 59426366) has the molecular formula C25H24F3N3O5S and a molecular weight of 535.54 g/mol. Its IUPAC name is [(2R)-1,1,1-trifluoropropan-2-yl] N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(methylsulfonylmethoxy)indol-2-yl]phenyl]carbamate.

Molecular Properties

Compound Name[(2R)-1,1,1-trifluoropropan-2-yl] N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(methylsulfonylmethoxy)indol-2-yl]phenyl]carbamate
PubChem CID59426366
Molecular FormulaC25H24F3N3O5S
Molecular Weight535.54 g/mol
Exact Mass535.14
IUPAC Name[(2R)-1,1,1-trifluoropropan-2-yl] N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(methylsulfonylmethoxy)indol-2-yl]phenyl]carbamate
SMILESC[C@@H](OC(=O)Nc1ccc(-c2c(C#N)c3ccc(OCS(C)(=O)=O)cc3n2CC2CC2)cc1)C(F)(F)F
InChIInChI=1S/C25H24F3N3O5S/c1-15(25(26,27)28)36-24(32)30-18-7-5-17(6-8-18)23-21(12-29)20-10-9-19(35-14-37(2,33)34)11-22(20)31(23)13-16-3-4-16/h5-11,15-16H,3-4,13-14H2,1-2H3,(H,30,32)/t15-/m1/s1
InChIKeyFRTWDMBZAYNVJR-OAHLLOKOSA-N
XLogP5.47
TPSA110.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.54
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1,1,1-trifluoropropan-2-yl] N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(methylsulfonylmethoxy)indol-2-yl]phenyl]carbamate?
The IUPAC name of [(2R)-1,1,1-trifluoropropan-2-yl] N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(methylsulfonylmethoxy)indol-2-yl]phenyl]carbamate (CID 59426366) is [(2R)-1,1,1-trifluoropropan-2-yl] N-[4-[3-cyano-1-(cyclopropylmethyl)-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-(cyclopropylmethyl)-6-(methylsulfonylmethoxy)indol-2-yl]phenyl]carbamate?
The canonical SMILES for [(2R)-1,1,1-trifluoropropan-2-yl] N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(methylsulfonylmethoxy)indol-2-yl]phenyl]carbamate is C[C@@H](OC(=O)Nc1ccc(-c2c(C#N)c3ccc(OCS(C)(=O)=O)cc3n2CC2CC2)cc1)C(F)(F)F.
What is the InChIKey of [(2R)-1,1,1-trifluoropropan-2-yl] N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(methylsulfonylmethoxy)indol-2-yl]phenyl]carbamate?
The InChIKey is FRTWDMBZAYNVJR-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H24F3N3O5S/c1-15(25(26,27)28)36-24(32)30-18-7-5-17(6-8-18)23-21(12-29)20-10-9-19(35-14-37(2,33)34)11-22(20)31(23)13-16-3-4-16/h5-11,15-16H,3-4,13-14H2,1-2H3,(H,30,32)/t15-/m1/s1.
What are the key properties of [(2R)-1,1,1-trifluoropropan-2-yl] N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(methylsulfonylmethoxy)indol-2-yl]phenyl]carbamate?
[(2R)-1,1,1-trifluoropropan-2-yl] N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(methylsulfonylmethoxy)indol-2-yl]phenyl]carbamate has a molecular weight of 535.54 g/mol, XLogP of 5.47, 8 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-(cyclopropylmethyl)-6-(methylsulfonylmethoxy)indol-2-yl]phenyl]carbamate is sourced from PubChem (CID 59426366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).