[1-[(2-chloro-6-fluorophenyl)methylsulfonyl]piperidin-4-yl]-[(2S)-2-methyl-2,3-dihydroindol-1-yl]methanone

C22H24ClFN2O3S — CID 93487789

IUPAC[1-[(2-chloro-6-fluorophenyl)methylsulfonyl]piperidin-4-yl]-[(2S)-2-methyl-2,3-dihydroindol-1-yl]methanone
SMILESC[C@H]1Cc2ccccc2N1C(=O)C1CCN(S(=O)(=O)Cc2c(F)cccc2Cl)CC1
InChIInChI=1S/C22H24ClFN2O3S/c1-15-13-17-5-2-3-8-21(17)26(15)22(27)16-9-11-25(12-10-16)30(28,29)14-18-19(23)6-4-7-20(18)24/h2-8,15-16H,9-14H2,1H3/t15-/m0/s1
InChIKeyNMCSXYJWILEWDB-HNNXBMFYSA-N
MW450.96 g/mol
LogP4.00
Rot. Bonds4

About [1-[(2-chloro-6-fluorophenyl)methylsulfonyl]piperidin-4-yl]-[(2S)-2-methyl-2,3-dihydroindol-1-yl]methanone

[1-[(2-chloro-6-fluorophenyl)methylsulfonyl]piperidin-4-yl]-[(2S)-2-methyl-2,3-dihydroindol-1-yl]methanone (PubChem CID 93487789) has the molecular formula C22H24ClFN2O3S and a molecular weight of 450.96 g/mol. Its IUPAC name is [1-[(2-chloro-6-fluorophenyl)methylsulfonyl]piperidin-4-yl]-[(2S)-2-methyl-2,3-dihydroindol-1-yl]methanone.

Molecular Properties

Compound Name[1-[(2-chloro-6-fluorophenyl)methylsulfonyl]piperidin-4-yl]-[(2S)-2-methyl-2,3-dihydroindol-1-yl]methanone
PubChem CID93487789
Molecular FormulaC22H24ClFN2O3S
Molecular Weight450.96 g/mol
Exact Mass450.12
IUPAC Name[1-[(2-chloro-6-fluorophenyl)methylsulfonyl]piperidin-4-yl]-[(2S)-2-methyl-2,3-dihydroindol-1-yl]methanone
SMILESC[C@H]1Cc2ccccc2N1C(=O)C1CCN(S(=O)(=O)Cc2c(F)cccc2Cl)CC1
InChIInChI=1S/C22H24ClFN2O3S/c1-15-13-17-5-2-3-8-21(17)26(15)22(27)16-9-11-25(12-10-16)30(28,29)14-18-19(23)6-4-7-20(18)24/h2-8,15-16H,9-14H2,1H3/t15-/m0/s1
InChIKeyNMCSXYJWILEWDB-HNNXBMFYSA-N
XLogP4.00
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.96
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[1-[(2,6-dichlorophenyl)methylsulfonyl]piperidin-4-yl]-[(2S)-2-methyl-2,3-dihydroindol-1-yl]methanone
CID 30389903
[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-(2-methyl-2,3-dihydroindol-1-yl)methanone
CID 133189718
1-[(2-chloro-6-fluorophenyl)methylsulfonyl]-N-(2-chlorophenyl)piperidine-4-carboxamide
CID 92642655
[1-(4-ethoxyphenyl)sulfonylpiperidin-4-yl]-[(2S)-2-methyl-2,3-dihydroindol-1-yl]methanone
CID 31462088
[1-(4-chlorobenzoyl)piperidin-4-yl]-(2-methyl-2,3-dihydroindol-1-yl)methanone
CID 17119359
[(3R)-1-ethylsulfonylpiperidin-3-yl]-[(2S)-2-methyl-2,3-dihydroindol-1-yl]methanone
CID 95118895
[(2S)-2-methyl-2,3-dihydroindol-1-yl]-[1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]methanone
CID 34217452
[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-[(2R)-2-methyl-2,3-dihydroindol-1-yl]methanone
CID 26910874
1-[(2-chloro-6-fluorophenyl)methylsulfonyl]-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide
CID 92642670
[4-(2-methyl-2,3-dihydroindole-1-carbonyl)cyclohexyl]-(4-methylpiperidin-1-yl)methanone
CID 109146334
[1-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperidin-4-yl]-[(2R)-2-methyl-2,3-dihydroindol-1-yl]methanone
CID 92715048
1-[(2-chloro-6-fluorophenyl)methylsulfonyl]-N-(3-chlorophenyl)piperidine-4-carboxamide
CID 92642656

Frequently Asked Questions

What is the IUPAC name of [1-[(2-chloro-6-fluorophenyl)methylsulfonyl]piperidin-4-yl]-[(2S)-2-methyl-2,3-dihydroindol-1-yl]methanone?
The IUPAC name of [1-[(2-chloro-6-fluorophenyl)methylsulfonyl]piperidin-4-yl]-[(2S)-2-methyl-2,3-dihydroindol-1-yl]methanone (CID 93487789) is [1-[(2-chloro-6-fluorophenyl)methylsulfonyl]piperidin-4-yl]-[(2S)-2-methyl-2,3-dihydroindol-1-yl]methanone.
What is the SMILES notation for [1-[(2-chloro-6-fluorophenyl)methylsulfonyl]piperidin-4-yl]-[(2S)-2-methyl-2,3-dihydroindol-1-yl]methanone?
The canonical SMILES for [1-[(2-chloro-6-fluorophenyl)methylsulfonyl]piperidin-4-yl]-[(2S)-2-methyl-2,3-dihydroindol-1-yl]methanone is C[C@H]1Cc2ccccc2N1C(=O)C1CCN(S(=O)(=O)Cc2c(F)cccc2Cl)CC1.
What is the InChIKey of [1-[(2-chloro-6-fluorophenyl)methylsulfonyl]piperidin-4-yl]-[(2S)-2-methyl-2,3-dihydroindol-1-yl]methanone?
The InChIKey is NMCSXYJWILEWDB-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H24ClFN2O3S/c1-15-13-17-5-2-3-8-21(17)26(15)22(27)16-9-11-25(12-10-16)30(28,29)14-18-19(23)6-4-7-20(18)24/h2-8,15-16H,9-14H2,1H3/t15-/m0/s1.
What are the key properties of [1-[(2-chloro-6-fluorophenyl)methylsulfonyl]piperidin-4-yl]-[(2S)-2-methyl-2,3-dihydroindol-1-yl]methanone?
[1-[(2-chloro-6-fluorophenyl)methylsulfonyl]piperidin-4-yl]-[(2S)-2-methyl-2,3-dihydroindol-1-yl]methanone has a molecular weight of 450.96 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-chloro-6-fluorophenyl)methylsulfonyl]piperidin-4-yl]-[(2S)-2-methyl-2,3-dihydroindol-1-yl]methanone is sourced from PubChem (CID 93487789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).