1-[5-bromo-7-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-2-methyl-2,3-dihydroindol-1-yl]ethanone

C21H23BrFN3O3S — CID 15992585

IUPAC1-[5-bromo-7-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-2-methyl-2,3-dihydroindol-1-yl]ethanone
SMILESCC(=O)N1c2c(cc(Br)cc2S(=O)(=O)N2CCN(c3ccccc3F)CC2)CC1C
InChIInChI=1S/C21H23BrFN3O3S/c1-14-11-16-12-17(22)13-20(21(16)26(14)15(2)27)30(28,29)25-9-7-24(8-10-25)19-6-4-3-5-18(19)23/h3-6,12-14H,7-11H2,1-2H3
InChIKeyJWHRLRBUYHFHEG-UHFFFAOYSA-N
MW496.40 g/mol
LogP3.40
Rot. Bonds3

About 1-[5-bromo-7-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-2-methyl-2,3-dihydroindol-1-yl]ethanone

1-[5-bromo-7-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-2-methyl-2,3-dihydroindol-1-yl]ethanone (PubChem CID 15992585) has the molecular formula C21H23BrFN3O3S and a molecular weight of 496.40 g/mol. Its IUPAC name is 1-[5-bromo-7-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-2-methyl-2,3-dihydroindol-1-yl]ethanone.

Molecular Properties

Compound Name1-[5-bromo-7-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-2-methyl-2,3-dihydroindol-1-yl]ethanone
PubChem CID15992585
Molecular FormulaC21H23BrFN3O3S
Molecular Weight496.40 g/mol
Exact Mass495.06
IUPAC Name1-[5-bromo-7-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-2-methyl-2,3-dihydroindol-1-yl]ethanone
SMILESCC(=O)N1c2c(cc(Br)cc2S(=O)(=O)N2CCN(c3ccccc3F)CC2)CC1C
InChIInChI=1S/C21H23BrFN3O3S/c1-14-11-16-12-17(22)13-20(21(16)26(14)15(2)27)30(28,29)25-9-7-24(8-10-25)19-6-4-3-5-18(19)23/h3-6,12-14H,7-11H2,1-2H3
InChIKeyJWHRLRBUYHFHEG-UHFFFAOYSA-N
XLogP3.40
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.40
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2S)-5-bromo-7-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]sulfonyl-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 94850856
1-[5-bromo-2-methyl-7-(2-methylpiperidin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]ethanone
CID 4136249
1-acetyl-5-bromo-N-ethyl-2-methyl-N-phenyl-2,3-dihydroindole-7-sulfonamide
CID 15994157
1-acetyl-5-bromo-N-(4-chlorophenyl)-2-methyl-2,3-dihydroindole-7-sulfonamide
CID 3491525
1-acetyl-5-bromo-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-methyl-2,3-dihydroindole-7-sulfonamide
CID 15991661
1-[6-(4-benzylpiperazin-1-yl)sulfonyl-5-bromo-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 46505144
3-[[(2R)-1-acetyl-5-bromo-2-methyl-2,3-dihydroindol-7-yl]sulfonyl]-N-(4-bromophenyl)propanamide
CID 98196599
1-[6-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone
CID 22550711
1-acetyl-5-bromo-N-[(4-methoxyphenyl)methyl]-2-methyl-2,3-dihydroindole-7-sulfonamide
CID 15987830
[3-(azepan-1-ylsulfonyl)-4-chlorophenyl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 16644067
1-acetyl-5-bromo-N-(4-chloro-2-methoxy-5-methylphenyl)-2-methyl-2,3-dihydroindole-7-sulfonamide
CID 4085374
1-(3,4-dichloro-2-methoxyphenyl)sulfonyl-4-(2-fluorophenyl)piperazine
CID 2178853

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-7-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-2-methyl-2,3-dihydroindol-1-yl]ethanone?
The IUPAC name of 1-[5-bromo-7-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-2-methyl-2,3-dihydroindol-1-yl]ethanone (CID 15992585) is 1-[5-bromo-7-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-2-methyl-2,3-dihydroindol-1-yl]ethanone.
What is the SMILES notation for 1-[5-bromo-7-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-2-methyl-2,3-dihydroindol-1-yl]ethanone?
The canonical SMILES for 1-[5-bromo-7-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-2-methyl-2,3-dihydroindol-1-yl]ethanone is CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)N2CCN(c3ccccc3F)CC2)CC1C.
What is the InChIKey of 1-[5-bromo-7-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-2-methyl-2,3-dihydroindol-1-yl]ethanone?
The InChIKey is JWHRLRBUYHFHEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrFN3O3S/c1-14-11-16-12-17(22)13-20(21(16)26(14)15(2)27)30(28,29)25-9-7-24(8-10-25)19-6-4-3-5-18(19)23/h3-6,12-14H,7-11H2,1-2H3.
What are the key properties of 1-[5-bromo-7-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-2-methyl-2,3-dihydroindol-1-yl]ethanone?
1-[5-bromo-7-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-2-methyl-2,3-dihydroindol-1-yl]ethanone has a molecular weight of 496.40 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-7-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-2-methyl-2,3-dihydroindol-1-yl]ethanone is sourced from PubChem (CID 15992585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).