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

C21H22F2N2O3S — CID 54347968

IUPAC(4,5-difluoro-2-methyl-2,3-dihydroindol-1-yl)-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N2c3ccc(F)c(F)c3CC2C)cc1
InChIInChI=1S/C21H22F2N2O3S/c1-13-5-7-15(8-6-13)29(27,28)24-11-3-4-19(24)21(26)25-14(2)12-16-18(25)10-9-17(22)20(16)23/h5-10,14,19H,3-4,11-12H2,1-2H3/t14?,19-/m0/s1
InChIKeyUDQLKFOLSJBVIN-PKDNWHCCSA-N
MW420.48 g/mol
LogP3.40
Rot. Bonds3

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

(4,5-difluoro-2-methyl-2,3-dihydroindol-1-yl)-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone (PubChem CID 54347968) has the molecular formula C21H22F2N2O3S and a molecular weight of 420.48 g/mol. Its IUPAC name is (4,5-difluoro-2-methyl-2,3-dihydroindol-1-yl)-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone.

Molecular Properties

Compound Name(4,5-difluoro-2-methyl-2,3-dihydroindol-1-yl)-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone
PubChem CID54347968
Molecular FormulaC21H22F2N2O3S
Molecular Weight420.48 g/mol
Exact Mass420.13
IUPAC Name(4,5-difluoro-2-methyl-2,3-dihydroindol-1-yl)-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N2c3ccc(F)c(F)c3CC2C)cc1
InChIInChI=1S/C21H22F2N2O3S/c1-13-5-7-15(8-6-13)29(27,28)24-11-3-4-19(24)21(26)25-14(2)12-16-18(25)10-9-17(22)20(16)23/h5-10,14,19H,3-4,11-12H2,1-2H3/t14?,19-/m0/s1
InChIKeyUDQLKFOLSJBVIN-PKDNWHCCSA-N
XLogP3.40
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.48
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone?
The IUPAC name of (4,5-difluoro-2-methyl-2,3-dihydroindol-1-yl)-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone (CID 54347968) is (4,5-difluoro-2-methyl-2,3-dihydroindol-1-yl)-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone.
What is the SMILES notation for (4,5-difluoro-2-methyl-2,3-dihydroindol-1-yl)-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone?
The canonical SMILES for (4,5-difluoro-2-methyl-2,3-dihydroindol-1-yl)-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone is Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N2c3ccc(F)c(F)c3CC2C)cc1.
What is the InChIKey of (4,5-difluoro-2-methyl-2,3-dihydroindol-1-yl)-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone?
The InChIKey is UDQLKFOLSJBVIN-PKDNWHCCSA-N. The full InChI is InChI=1S/C21H22F2N2O3S/c1-13-5-7-15(8-6-13)29(27,28)24-11-3-4-19(24)21(26)25-14(2)12-16-18(25)10-9-17(22)20(16)23/h5-10,14,19H,3-4,11-12H2,1-2H3/t14?,19-/m0/s1.
What are the key properties of (4,5-difluoro-2-methyl-2,3-dihydroindol-1-yl)-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone?
(4,5-difluoro-2-methyl-2,3-dihydroindol-1-yl)-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone has a molecular weight of 420.48 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-difluoro-2-methyl-2,3-dihydroindol-1-yl)-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone is sourced from PubChem (CID 54347968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).