2-(4-bromoindol-1-yl)-1-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]ethanone

C23H22BrN3O4 — CID 51973547

IUPAC2-(4-bromoindol-1-yl)-1-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]ethanone
SMILESO=C(Cn1ccc2c(Br)cccc21)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1
InChIInChI=1S/C23H22BrN3O4/c24-17-4-3-5-18-16(17)8-9-27(18)14-22(28)25-10-12-26(13-11-25)23(29)21-15-30-19-6-1-2-7-20(19)31-21/h1-9,21H,10-15H2/t21-/m0/s1
InChIKeyRZTJWAPTYIHOGF-NRFANRHFSA-N
MW484.35 g/mol
LogP2.91
Rot. Bonds3

About 2-(4-bromoindol-1-yl)-1-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]ethanone

2-(4-bromoindol-1-yl)-1-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]ethanone (PubChem CID 51973547) has the molecular formula C23H22BrN3O4 and a molecular weight of 484.35 g/mol. Its IUPAC name is 2-(4-bromoindol-1-yl)-1-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-bromoindol-1-yl)-1-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]ethanone
PubChem CID51973547
Molecular FormulaC23H22BrN3O4
Molecular Weight484.35 g/mol
Exact Mass483.08
IUPAC Name2-(4-bromoindol-1-yl)-1-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]ethanone
SMILESO=C(Cn1ccc2c(Br)cccc21)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1
InChIInChI=1S/C23H22BrN3O4/c24-17-4-3-5-18-16(17)8-9-27(18)14-22(28)25-10-12-26(13-11-25)23(29)21-15-30-19-6-1-2-7-20(19)31-21/h1-9,21H,10-15H2/t21-/m0/s1
InChIKeyRZTJWAPTYIHOGF-NRFANRHFSA-N
XLogP2.91
TPSA64.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.35
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(5-bromoindol-1-yl)-1-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]ethanone
CID 29131638
3-[2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
CID 42898182
1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-phenylethanone
CID 166185312
1-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 25329298
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778831
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778829
1-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-(2,6-dimethylphenoxy)ethanone
CID 40899690
3-[3-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-3-oxopropyl]-1,3-benzoxazol-2-one
CID 45355422
2-cyclohexyl-1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]ethanone
CID 51150219
[4-(4-bromobenzoyl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone
CID 43010611
2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-1-(2,3-dimethylindol-1-yl)ethanone
CID 17337109
1-[2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-oxoethyl]-N,N-dimethyl-6-oxopyridine-3-sulfonamide
CID 42902891

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromoindol-1-yl)-1-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(4-bromoindol-1-yl)-1-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]ethanone (CID 51973547) is 2-(4-bromoindol-1-yl)-1-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-bromoindol-1-yl)-1-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-bromoindol-1-yl)-1-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]ethanone is O=C(Cn1ccc2c(Br)cccc21)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1.
What is the InChIKey of 2-(4-bromoindol-1-yl)-1-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]ethanone?
The InChIKey is RZTJWAPTYIHOGF-NRFANRHFSA-N. The full InChI is InChI=1S/C23H22BrN3O4/c24-17-4-3-5-18-16(17)8-9-27(18)14-22(28)25-10-12-26(13-11-25)23(29)21-15-30-19-6-1-2-7-20(19)31-21/h1-9,21H,10-15H2/t21-/m0/s1.
What are the key properties of 2-(4-bromoindol-1-yl)-1-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]ethanone?
2-(4-bromoindol-1-yl)-1-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]ethanone has a molecular weight of 484.35 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromoindol-1-yl)-1-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 51973547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).