(4,5-difluoro-2-methyl-2,3-dihydroindol-1-yl)-[(2S)-1-(5-hydroxy-2-methylphenyl)sulfonylpyrrolidin-2-yl]methanone

C21H22F2N2O4S — CID 67758263

IUPAC(4,5-difluoro-2-methyl-2,3-dihydroindol-1-yl)-[(2S)-1-(5-hydroxy-2-methylphenyl)sulfonylpyrrolidin-2-yl]methanone
SMILESCc1ccc(O)cc1S(=O)(=O)N1CCC[C@H]1C(=O)N1c2ccc(F)c(F)c2CC1C
InChIInChI=1S/C21H22F2N2O4S/c1-12-5-6-14(26)11-19(12)30(28,29)24-9-3-4-18(24)21(27)25-13(2)10-15-17(25)8-7-16(22)20(15)23/h5-8,11,13,18,26H,3-4,9-10H2,1-2H3/t13?,18-/m0/s1
InChIKeyAKQYSORHRPPHSL-UWBLVGDVSA-N
MW436.48 g/mol
LogP3.11
Rot. Bonds3

About (4,5-difluoro-2-methyl-2,3-dihydroindol-1-yl)-[(2S)-1-(5-hydroxy-2-methylphenyl)sulfonylpyrrolidin-2-yl]methanone

(4,5-difluoro-2-methyl-2,3-dihydroindol-1-yl)-[(2S)-1-(5-hydroxy-2-methylphenyl)sulfonylpyrrolidin-2-yl]methanone (PubChem CID 67758263) has the molecular formula C21H22F2N2O4S and a molecular weight of 436.48 g/mol. Its IUPAC name is (4,5-difluoro-2-methyl-2,3-dihydroindol-1-yl)-[(2S)-1-(5-hydroxy-2-methylphenyl)sulfonylpyrrolidin-2-yl]methanone.

Molecular Properties

Compound Name(4,5-difluoro-2-methyl-2,3-dihydroindol-1-yl)-[(2S)-1-(5-hydroxy-2-methylphenyl)sulfonylpyrrolidin-2-yl]methanone
PubChem CID67758263
Molecular FormulaC21H22F2N2O4S
Molecular Weight436.48 g/mol
Exact Mass436.13
IUPAC Name(4,5-difluoro-2-methyl-2,3-dihydroindol-1-yl)-[(2S)-1-(5-hydroxy-2-methylphenyl)sulfonylpyrrolidin-2-yl]methanone
SMILESCc1ccc(O)cc1S(=O)(=O)N1CCC[C@H]1C(=O)N1c2ccc(F)c(F)c2CC1C
InChIInChI=1S/C21H22F2N2O4S/c1-12-5-6-14(26)11-19(12)30(28,29)24-9-3-4-18(24)21(27)25-13(2)10-15-17(25)8-7-16(22)20(15)23/h5-8,11,13,18,26H,3-4,9-10H2,1-2H3/t13?,18-/m0/s1
InChIKeyAKQYSORHRPPHSL-UWBLVGDVSA-N
XLogP3.11
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.48
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4,5-difluoro-2-methyl-2,3-dihydroindol-1-yl)-[(2S)-1-(5-hydroxy-2-methylphenyl)sulfonylpyrrolidin-2-yl]methanone?
The IUPAC name of (4,5-difluoro-2-methyl-2,3-dihydroindol-1-yl)-[(2S)-1-(5-hydroxy-2-methylphenyl)sulfonylpyrrolidin-2-yl]methanone (CID 67758263) is (4,5-difluoro-2-methyl-2,3-dihydroindol-1-yl)-[(2S)-1-(5-hydroxy-2-methylphenyl)sulfonylpyrrolidin-2-yl]methanone.
What is the SMILES notation for (4,5-difluoro-2-methyl-2,3-dihydroindol-1-yl)-[(2S)-1-(5-hydroxy-2-methylphenyl)sulfonylpyrrolidin-2-yl]methanone?
The canonical SMILES for (4,5-difluoro-2-methyl-2,3-dihydroindol-1-yl)-[(2S)-1-(5-hydroxy-2-methylphenyl)sulfonylpyrrolidin-2-yl]methanone is Cc1ccc(O)cc1S(=O)(=O)N1CCC[C@H]1C(=O)N1c2ccc(F)c(F)c2CC1C.
What is the InChIKey of (4,5-difluoro-2-methyl-2,3-dihydroindol-1-yl)-[(2S)-1-(5-hydroxy-2-methylphenyl)sulfonylpyrrolidin-2-yl]methanone?
The InChIKey is AKQYSORHRPPHSL-UWBLVGDVSA-N. The full InChI is InChI=1S/C21H22F2N2O4S/c1-12-5-6-14(26)11-19(12)30(28,29)24-9-3-4-18(24)21(27)25-13(2)10-15-17(25)8-7-16(22)20(15)23/h5-8,11,13,18,26H,3-4,9-10H2,1-2H3/t13?,18-/m0/s1.
What are the key properties of (4,5-difluoro-2-methyl-2,3-dihydroindol-1-yl)-[(2S)-1-(5-hydroxy-2-methylphenyl)sulfonylpyrrolidin-2-yl]methanone?
(4,5-difluoro-2-methyl-2,3-dihydroindol-1-yl)-[(2S)-1-(5-hydroxy-2-methylphenyl)sulfonylpyrrolidin-2-yl]methanone has a molecular weight of 436.48 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-difluoro-2-methyl-2,3-dihydroindol-1-yl)-[(2S)-1-(5-hydroxy-2-methylphenyl)sulfonylpyrrolidin-2-yl]methanone is sourced from PubChem (CID 67758263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).