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

C25H27N3O4 — CID 17337109

IUPAC2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-1-(2,3-dimethylindol-1-yl)ethanone
SMILESCc1c(C)n(C(=O)CN2CCN(C(=O)C3COc4ccccc4O3)CC2)c2ccccc12
InChIInChI=1S/C25H27N3O4/c1-17-18(2)28(20-8-4-3-7-19(17)20)24(29)15-26-11-13-27(14-12-26)25(30)23-16-31-21-9-5-6-10-22(21)32-23/h3-10,23H,11-16H2,1-2H3
InChIKeyOAIPJTXWONLLBK-UHFFFAOYSA-N
MW433.51 g/mol
LogP2.88
Rot. Bonds3

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

2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-1-(2,3-dimethylindol-1-yl)ethanone (PubChem CID 17337109) has the molecular formula C25H27N3O4 and a molecular weight of 433.51 g/mol. Its IUPAC name is 2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-1-(2,3-dimethylindol-1-yl)ethanone.

Molecular Properties

Compound Name2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-1-(2,3-dimethylindol-1-yl)ethanone
PubChem CID17337109
Molecular FormulaC25H27N3O4
Molecular Weight433.51 g/mol
Exact Mass433.20
IUPAC Name2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-1-(2,3-dimethylindol-1-yl)ethanone
SMILESCc1c(C)n(C(=O)CN2CCN(C(=O)C3COc4ccccc4O3)CC2)c2ccccc12
InChIInChI=1S/C25H27N3O4/c1-17-18(2)28(20-8-4-3-7-19(17)20)24(29)15-26-11-13-27(14-12-26)25(30)23-16-31-21-9-5-6-10-22(21)32-23/h3-10,23H,11-16H2,1-2H3
InChIKeyOAIPJTXWONLLBK-UHFFFAOYSA-N
XLogP2.88
TPSA64.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

N'-acetyl-2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]acetohydrazide
CID 8710993
2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-N-(2-methylbutan-2-yl)acetamide
CID 18088367
N-(tert-butylcarbamoyl)-2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]acetamide
CID 47006356
ethyl 4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazine-1-carboxylate
CID 756603
2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 9367838
2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 9368541
2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-N-(ethylcarbamoyl)acetamide
CID 47006358
2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-(ethylcarbamoyl)acetamide
CID 9367930
2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-(3-methylphenyl)acetamide
CID 9368272
[(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
2,3-dihydro-1,4-benzodioxin-3-yl-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 18111062

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-1-(2,3-dimethylindol-1-yl)ethanone?
The IUPAC name of 2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-1-(2,3-dimethylindol-1-yl)ethanone (CID 17337109) is 2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-1-(2,3-dimethylindol-1-yl)ethanone.
What is the SMILES notation for 2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-1-(2,3-dimethylindol-1-yl)ethanone?
The canonical SMILES for 2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-1-(2,3-dimethylindol-1-yl)ethanone is Cc1c(C)n(C(=O)CN2CCN(C(=O)C3COc4ccccc4O3)CC2)c2ccccc12.
What is the InChIKey of 2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-1-(2,3-dimethylindol-1-yl)ethanone?
The InChIKey is OAIPJTXWONLLBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O4/c1-17-18(2)28(20-8-4-3-7-19(17)20)24(29)15-26-11-13-27(14-12-26)25(30)23-16-31-21-9-5-6-10-22(21)32-23/h3-10,23H,11-16H2,1-2H3.
What are the key properties of 2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-1-(2,3-dimethylindol-1-yl)ethanone?
2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-1-(2,3-dimethylindol-1-yl)ethanone has a molecular weight of 433.51 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-1-(2,3-dimethylindol-1-yl)ethanone is sourced from PubChem (CID 17337109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).