2-(5-bromoindol-1-yl)-1-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]ethanone

C23H22BrN3O4 — CID 29131638

IUPAC2-(5-bromoindol-1-yl)-1-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]ethanone
SMILESO=C(Cn1ccc2cc(Br)ccc21)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1
InChIInChI=1S/C23H22BrN3O4/c24-17-5-6-18-16(13-17)7-8-27(18)14-22(28)25-9-11-26(12-10-25)23(29)21-15-30-19-3-1-2-4-20(19)31-21/h1-8,13,21H,9-12,14-15H2/t21-/m1/s1
InChIKeyNQBATWISWYMQQB-OAQYLSRUSA-N
MW484.35 g/mol
LogP2.91
Rot. Bonds3

About 2-(5-bromoindol-1-yl)-1-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]ethanone

2-(5-bromoindol-1-yl)-1-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]ethanone (PubChem CID 29131638) has the molecular formula C23H22BrN3O4 and a molecular weight of 484.35 g/mol. Its IUPAC name is 2-(5-bromoindol-1-yl)-1-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(5-bromoindol-1-yl)-1-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]ethanone
PubChem CID29131638
Molecular FormulaC23H22BrN3O4
Molecular Weight484.35 g/mol
Exact Mass483.08
IUPAC Name2-(5-bromoindol-1-yl)-1-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]ethanone
SMILESO=C(Cn1ccc2cc(Br)ccc21)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1
InChIInChI=1S/C23H22BrN3O4/c24-17-5-6-18-16(13-17)7-8-27(18)14-22(28)25-9-11-26(12-10-25)23(29)21-15-30-19-3-1-2-4-20(19)31-21/h1-8,13,21H,9-12,14-15H2/t21-/m1/s1
InChIKeyNQBATWISWYMQQB-OAQYLSRUSA-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

Analyze 2-(5-bromoindol-1-yl)-1-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]ethanone with MolForge

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Related Compounds

2-(4-bromoindol-1-yl)-1-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]ethanone
CID 51973547
[4-(4-bromobenzoyl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone
CID 43010611
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
3-chloro-1-[2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one
CID 42898135
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
N-(4-bromophenyl)-4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazine-1-carboxamide
CID 5011473
2-cyclohexyl-1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]ethanone
CID 51150219
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
2-[2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 42901132

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromoindol-1-yl)-1-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(5-bromoindol-1-yl)-1-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]ethanone (CID 29131638) is 2-(5-bromoindol-1-yl)-1-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(5-bromoindol-1-yl)-1-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(5-bromoindol-1-yl)-1-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]ethanone is O=C(Cn1ccc2cc(Br)ccc21)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1.
What is the InChIKey of 2-(5-bromoindol-1-yl)-1-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]ethanone?
The InChIKey is NQBATWISWYMQQB-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H22BrN3O4/c24-17-5-6-18-16(13-17)7-8-27(18)14-22(28)25-9-11-26(12-10-25)23(29)21-15-30-19-3-1-2-4-20(19)31-21/h1-8,13,21H,9-12,14-15H2/t21-/m1/s1.
What are the key properties of 2-(5-bromoindol-1-yl)-1-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]ethanone?
2-(5-bromoindol-1-yl)-1-[4-[(3R)-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-(5-bromoindol-1-yl)-1-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 29131638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).