1-(4-fluorophenyl)-N-[(2S)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-pyrrolidin-1-ylethyl]methanesulfonamide

C22H28FN3O2S — CID 40828955

IUPAC1-(4-fluorophenyl)-N-[(2S)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-pyrrolidin-1-ylethyl]methanesulfonamide
SMILESCN1CCc2cc([C@@H](CNS(=O)(=O)Cc3ccc(F)cc3)N3CCCC3)ccc21
InChIInChI=1S/C22H28FN3O2S/c1-25-13-10-19-14-18(6-9-21(19)25)22(26-11-2-3-12-26)15-24-29(27,28)16-17-4-7-20(23)8-5-17/h4-9,14,22,24H,2-3,10-13,15-16H2,1H3/t22-/m1/s1
InChIKeyVHIHSFYSJVUQTM-JOCHJYFZSA-N
MW417.55 g/mol
LogP3.07
Rot. Bonds7

About 1-(4-fluorophenyl)-N-[(2S)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-pyrrolidin-1-ylethyl]methanesulfonamide

1-(4-fluorophenyl)-N-[(2S)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-pyrrolidin-1-ylethyl]methanesulfonamide (PubChem CID 40828955) has the molecular formula C22H28FN3O2S and a molecular weight of 417.55 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-N-[(2S)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-pyrrolidin-1-ylethyl]methanesulfonamide.

Molecular Properties

Compound Name1-(4-fluorophenyl)-N-[(2S)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-pyrrolidin-1-ylethyl]methanesulfonamide
PubChem CID40828955
Molecular FormulaC22H28FN3O2S
Molecular Weight417.55 g/mol
Exact Mass417.19
IUPAC Name1-(4-fluorophenyl)-N-[(2S)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-pyrrolidin-1-ylethyl]methanesulfonamide
SMILESCN1CCc2cc([C@@H](CNS(=O)(=O)Cc3ccc(F)cc3)N3CCCC3)ccc21
InChIInChI=1S/C22H28FN3O2S/c1-25-13-10-19-14-18(6-9-21(19)25)22(26-11-2-3-12-26)15-24-29(27,28)16-17-4-7-20(23)8-5-17/h4-9,14,22,24H,2-3,10-13,15-16H2,1H3/t22-/m1/s1
InChIKeyVHIHSFYSJVUQTM-JOCHJYFZSA-N
XLogP3.07
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-N-[(2S)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-piperidin-1-ylethyl]benzenesulfonamide
CID 40828975
N-[2-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]-1-(4-methylphenyl)methanesulfonamide
CID 112506666
4-fluoro-3-methyl-N-[2-(1-methyl-2,3-dihydroindol-5-yl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide
CID 16907640
4-methyl-N-[2-(1-methyl-2,3-dihydroindol-5-yl)-2-piperidin-1-ylethyl]benzenesulfonamide
CID 16907906
1-(4-fluorophenyl)-N-[(2S)-2-(1-methylpyrrol-2-yl)-2-pyrrolidin-1-ylethyl]methanesulfonamide
CID 29342184
3-fluoro-N-[2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide
CID 16907157
N-[(2S)-2-(azepan-1-yl)-2-(1-methylpyrrol-2-yl)ethyl]-1-(4-fluorophenyl)methanesulfonamide
CID 29342845
2,5-difluoro-N-[2-(1-methyl-2,3-dihydroindol-5-yl)-2-morpholin-4-ylethyl]benzenesulfonamide
CID 16907692
3,4-dimethoxy-N-[(2R)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide
CID 40828884
N-[(2R)-2-(azepan-1-yl)-2-thiophen-3-ylethyl]-1-(4-fluorophenyl)methanesulfonamide
CID 29237994
2-fluoro-N-[(2R)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 30578677
N-[(2S)-2-(dimethylamino)-2-(1-methyl-2,3-dihydroindol-5-yl)ethyl]-1-phenylmethanesulfonamide
CID 51444985

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-N-[(2S)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-pyrrolidin-1-ylethyl]methanesulfonamide?
The IUPAC name of 1-(4-fluorophenyl)-N-[(2S)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-pyrrolidin-1-ylethyl]methanesulfonamide (CID 40828955) is 1-(4-fluorophenyl)-N-[(2S)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-pyrrolidin-1-ylethyl]methanesulfonamide.
What is the SMILES notation for 1-(4-fluorophenyl)-N-[(2S)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-pyrrolidin-1-ylethyl]methanesulfonamide?
The canonical SMILES for 1-(4-fluorophenyl)-N-[(2S)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-pyrrolidin-1-ylethyl]methanesulfonamide is CN1CCc2cc([C@@H](CNS(=O)(=O)Cc3ccc(F)cc3)N3CCCC3)ccc21.
What is the InChIKey of 1-(4-fluorophenyl)-N-[(2S)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-pyrrolidin-1-ylethyl]methanesulfonamide?
The InChIKey is VHIHSFYSJVUQTM-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H28FN3O2S/c1-25-13-10-19-14-18(6-9-21(19)25)22(26-11-2-3-12-26)15-24-29(27,28)16-17-4-7-20(23)8-5-17/h4-9,14,22,24H,2-3,10-13,15-16H2,1H3/t22-/m1/s1.
What are the key properties of 1-(4-fluorophenyl)-N-[(2S)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-pyrrolidin-1-ylethyl]methanesulfonamide?
1-(4-fluorophenyl)-N-[(2S)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-pyrrolidin-1-ylethyl]methanesulfonamide has a molecular weight of 417.55 g/mol, XLogP of 3.07, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-N-[(2S)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-pyrrolidin-1-ylethyl]methanesulfonamide is sourced from PubChem (CID 40828955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).