3-[5,7-difluoro-2-[4-(trimethyl-λ4-sulfanyl)phenyl]-1H-indol-3-yl]-N-[(3S,4R)-4-hydroxy-2-oxopyrrolidin-3-yl]propanamide

C24H27F2N3O3S — CID 170130880

About 3-[5,7-difluoro-2-[4-(trimethyl-λ4-sulfanyl)phenyl]-1H-indol-3-yl]-N-[(3S,4R)-4-hydroxy-2-oxopyrrolidin-3-yl]propanamide

3-[5,7-difluoro-2-[4-(trimethyl-λ4-sulfanyl)phenyl]-1H-indol-3-yl]-N-[(3S,4R)-4-hydroxy-2-oxopyrrolidin-3-yl]propanamide (PubChem CID 170130880) has the molecular formula C24H27F2N3O3S and a molecular weight of 475.56 g/mol. Its IUPAC name is 3-[5,7-difluoro-2-[4-(trimethyl-λ4-sulfanyl)phenyl]-1H-indol-3-yl]-N-[(3S,4R)-4-hydroxy-2-oxopyrrolidin-3-yl]propanamide.

Molecular Properties

• Compound Name: 3-[5,7-difluoro-2-[4-(trimethyl-λ4-sulfanyl)phenyl]-1H-indol-3-yl]-N-[(3S,4R)-4-hydroxy-2-oxopyrrolidin-3-yl]propanamide
• PubChem CID: 170130880
• Molecular Formula: C24H27F2N3O3S
• Molecular Weight: 475.56 g/mol
• Exact Mass: 475.17
• IUPAC Name: 3-[5,7-difluoro-2-[4-(trimethyl-λ4-sulfanyl)phenyl]-1H-indol-3-yl]-N-[(3S,4R)-4-hydroxy-2-oxopyrrolidin-3-yl]propanamide
• SMILES: CS(C)(C)c1ccc(-c2[nH]c3c(F)cc(F)cc3c2CCC(=O)N[C@@H]2C(=O)NC[C@H]2O)cc1
• InChI: InChI=1S/C24H27F2N3O3S/c1-33(2,3)15-6-4-13(5-7-15)21-16(17-10-14(25)11-18(26)22(17)29-21)8-9-20(31)28-23-19(30)12-27-24(23)32/h4-7,10-11,19,23,29-30H,8-9,12H2,1-3H3,(H,27,32)(H,28,31)/t19-,23+/m1/s1
• InChIKey: DYGQASRUZIVEBZ-XXBNENTESA-N
• XLogP: 3.07
• TPSA: 94.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.56
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[5,7-difluoro-2-[4-(trimethyl-λ4-sulfanyl)phenyl]-1H-indol-3-yl]-N-[(3S,4R)-4-hydroxy-2-oxopyrrolidin-3-yl]propanamide?

The IUPAC name of 3-[5,7-difluoro-2-[4-(trimethyl-λ4-sulfanyl)phenyl]-1H-indol-3-yl]-N-[(3S,4R)-4-hydroxy-2-oxopyrrolidin-3-yl]propanamide (CID 170130880) is 3-[5,7-difluoro-2-[4-(trimethyl-λ4-sulfanyl)phenyl]-1H-indol-3-yl]-N-[(3S,4R)-4-hydroxy-2-oxopyrrolidin-3-yl]propanamide.

What is the SMILES notation for 3-[5,7-difluoro-2-[4-(trimethyl-λ4-sulfanyl)phenyl]-1H-indol-3-yl]-N-[(3S,4R)-4-hydroxy-2-oxopyrrolidin-3-yl]propanamide?

The canonical SMILES for 3-[5,7-difluoro-2-[4-(trimethyl-λ4-sulfanyl)phenyl]-1H-indol-3-yl]-N-[(3S,4R)-4-hydroxy-2-oxopyrrolidin-3-yl]propanamide is CS(C)(C)c1ccc(-c2[nH]c3c(F)cc(F)cc3c2CCC(=O)N[C@@H]2C(=O)NC[C@H]2O)cc1.

What is the InChIKey of 3-[5,7-difluoro-2-[4-(trimethyl-λ4-sulfanyl)phenyl]-1H-indol-3-yl]-N-[(3S,4R)-4-hydroxy-2-oxopyrrolidin-3-yl]propanamide?

The InChIKey is DYGQASRUZIVEBZ-XXBNENTESA-N. The full InChI is InChI=1S/C24H27F2N3O3S/c1-33(2,3)15-6-4-13(5-7-15)21-16(17-10-14(25)11-18(26)22(17)29-21)8-9-20(31)28-23-19(30)12-27-24(23)32/h4-7,10-11,19,23,29-30H,8-9,12H2,1-3H3,(H,27,32)(H,28,31)/t19-,23+/m1/s1.

What are the key properties of 3-[5,7-difluoro-2-[4-(trimethyl-λ4-sulfanyl)phenyl]-1H-indol-3-yl]-N-[(3S,4R)-4-hydroxy-2-oxopyrrolidin-3-yl]propanamide?

3-[5,7-difluoro-2-[4-(trimethyl-λ4-sulfanyl)phenyl]-1H-indol-3-yl]-N-[(3S,4R)-4-hydroxy-2-oxopyrrolidin-3-yl]propanamide has a molecular weight of 475.56 g/mol, XLogP of 3.07, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5,7-difluoro-2-[4-(trimethyl-λ4-sulfanyl)phenyl]-1H-indol-3-yl]-N-[(3S,4R)-4-hydroxy-2-oxopyrrolidin-3-yl]propanamide is sourced from PubChem (CID 170130880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).