[4-(2-fluorobenzoyl)piperazin-1-yl]-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)methanone

C22H24FN3O4S — CID 43050318

IUPAC[4-(2-fluorobenzoyl)piperazin-1-yl]-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)methanone
SMILESCC1Cc2cc(C(=O)N3CCN(C(=O)c4ccccc4F)CC3)ccc2N1S(C)(=O)=O
InChIInChI=1S/C22H24FN3O4S/c1-15-13-17-14-16(7-8-20(17)26(15)31(2,29)30)21(27)24-9-11-25(12-10-24)22(28)18-5-3-4-6-19(18)23/h3-8,14-15H,9-13H2,1-2H3
InChIKeyJRWQNCJCQYKDBJ-UHFFFAOYSA-N
MW445.52 g/mol
LogP2.13
Rot. Bonds3

About [4-(2-fluorobenzoyl)piperazin-1-yl]-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)methanone

[4-(2-fluorobenzoyl)piperazin-1-yl]-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)methanone (PubChem CID 43050318) has the molecular formula C22H24FN3O4S and a molecular weight of 445.52 g/mol. Its IUPAC name is [4-(2-fluorobenzoyl)piperazin-1-yl]-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)methanone.

Molecular Properties

Compound Name[4-(2-fluorobenzoyl)piperazin-1-yl]-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)methanone
PubChem CID43050318
Molecular FormulaC22H24FN3O4S
Molecular Weight445.52 g/mol
Exact Mass445.15
IUPAC Name[4-(2-fluorobenzoyl)piperazin-1-yl]-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)methanone
SMILESCC1Cc2cc(C(=O)N3CCN(C(=O)c4ccccc4F)CC3)ccc2N1S(C)(=O)=O
InChIInChI=1S/C22H24FN3O4S/c1-15-13-17-14-16(7-8-20(17)26(15)31(2,29)30)21(27)24-9-11-25(12-10-24)22(28)18-5-3-4-6-19(18)23/h3-8,14-15H,9-13H2,1-2H3
InChIKeyJRWQNCJCQYKDBJ-UHFFFAOYSA-N
XLogP2.13
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

azocan-1-yl-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)methanone
CID 51200417
azepan-1-yl-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]methanone
CID 9036686
[4-(4-fluorophenyl)piperazin-1-yl]-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]methanone
CID 9207276
[4-(4-fluorophenyl)piperazin-1-yl]-[(2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]methanone
CID 9207273
[4-(4-fluorophenyl)piperazin-1-yl]-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)methanone
CID 46522258
[4-(2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 55586978
[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]methanone
CID 97306411
[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
CID 9162606
[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]methanone
CID 25379677
[4-(2,3-dimethylphenyl)piperazin-1-yl]-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]methanone
CID 9271143
[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)methanone
CID 87029983
(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylic acid
CID 7129137

Frequently Asked Questions

What is the IUPAC name of [4-(2-fluorobenzoyl)piperazin-1-yl]-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)methanone?
The IUPAC name of [4-(2-fluorobenzoyl)piperazin-1-yl]-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)methanone (CID 43050318) is [4-(2-fluorobenzoyl)piperazin-1-yl]-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)methanone.
What is the SMILES notation for [4-(2-fluorobenzoyl)piperazin-1-yl]-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)methanone?
The canonical SMILES for [4-(2-fluorobenzoyl)piperazin-1-yl]-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)methanone is CC1Cc2cc(C(=O)N3CCN(C(=O)c4ccccc4F)CC3)ccc2N1S(C)(=O)=O.
What is the InChIKey of [4-(2-fluorobenzoyl)piperazin-1-yl]-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)methanone?
The InChIKey is JRWQNCJCQYKDBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O4S/c1-15-13-17-14-16(7-8-20(17)26(15)31(2,29)30)21(27)24-9-11-25(12-10-24)22(28)18-5-3-4-6-19(18)23/h3-8,14-15H,9-13H2,1-2H3.
What are the key properties of [4-(2-fluorobenzoyl)piperazin-1-yl]-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)methanone?
[4-(2-fluorobenzoyl)piperazin-1-yl]-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)methanone has a molecular weight of 445.52 g/mol, XLogP of 2.13, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-fluorobenzoyl)piperazin-1-yl]-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)methanone is sourced from PubChem (CID 43050318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).