2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-[4-(1H-indole-3-carbonyl)piperazin-1-yl]ethanone

C24H25N3O4 — CID 45491002

IUPAC2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-[4-(1H-indole-3-carbonyl)piperazin-1-yl]ethanone
SMILESO=C(Cc1ccc2c(c1)OCCCO2)N1CCN(C(=O)c2c[nH]c3ccccc23)CC1
InChIInChI=1S/C24H25N3O4/c28-23(15-17-6-7-21-22(14-17)31-13-3-12-30-21)26-8-10-27(11-9-26)24(29)19-16-25-20-5-2-1-4-18(19)20/h1-2,4-7,14,16,25H,3,8-13,15H2
InChIKeyHTQXTFWEIFKHQS-UHFFFAOYSA-N
MW419.48 g/mol
LogP2.86
Rot. Bonds3

About 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-[4-(1H-indole-3-carbonyl)piperazin-1-yl]ethanone

2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-[4-(1H-indole-3-carbonyl)piperazin-1-yl]ethanone (PubChem CID 45491002) has the molecular formula C24H25N3O4 and a molecular weight of 419.48 g/mol. Its IUPAC name is 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-[4-(1H-indole-3-carbonyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-[4-(1H-indole-3-carbonyl)piperazin-1-yl]ethanone
PubChem CID45491002
Molecular FormulaC24H25N3O4
Molecular Weight419.48 g/mol
Exact Mass419.18
IUPAC Name2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-[4-(1H-indole-3-carbonyl)piperazin-1-yl]ethanone
SMILESO=C(Cc1ccc2c(c1)OCCCO2)N1CCN(C(=O)c2c[nH]c3ccccc23)CC1
InChIInChI=1S/C24H25N3O4/c28-23(15-17-6-7-21-22(14-17)31-13-3-12-30-21)26-8-10-27(11-9-26)24(29)19-16-25-20-5-2-1-4-18(19)20/h1-2,4-7,14,16,25H,3,8-13,15H2
InChIKeyHTQXTFWEIFKHQS-UHFFFAOYSA-N
XLogP2.86
TPSA74.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetyl]piperazin-1-yl]propan-1-one
CID 110799872
1H-indol-3-yl(morpholin-4-yl)methanone
CID 1481812
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyrrolidin-1-ylethanone
CID 30147853
2-(1,3-benzodioxol-5-yl)-1-[4-(2-methylbenzoyl)piperazin-1-yl]ethanone
CID 110802155
1-[4-(1H-indole-3-carbonyl)-1,4-diazepan-1-yl]pentan-1-one
CID 49206011
1-[4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carbonyl]piperazin-1-yl]-2-(1H-indol-3-yl)ethanone
CID 55810094
1-[4-(1H-indole-3-carbonyl)piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 110803979
2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-1-(1H-indol-3-yl)ethanone
CID 110397351
5-[4-(1H-indole-3-carbonyl)piperazin-1-yl]-5-oxopentanoic acid
CID 29132484
8-hydroxy-1-[4-(1H-indole-3-carbonyl)piperazin-1-yl]octane-1,7-dione
CID 58509565
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(1H-indol-3-yl)propan-1-one
CID 4807028
(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-1-(1H-indol-3-yl)-2-phenylethanone
CID 39912469

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-[4-(1H-indole-3-carbonyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-[4-(1H-indole-3-carbonyl)piperazin-1-yl]ethanone (CID 45491002) is 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-[4-(1H-indole-3-carbonyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-[4-(1H-indole-3-carbonyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-[4-(1H-indole-3-carbonyl)piperazin-1-yl]ethanone is O=C(Cc1ccc2c(c1)OCCCO2)N1CCN(C(=O)c2c[nH]c3ccccc23)CC1.
What is the InChIKey of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-[4-(1H-indole-3-carbonyl)piperazin-1-yl]ethanone?
The InChIKey is HTQXTFWEIFKHQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O4/c28-23(15-17-6-7-21-22(14-17)31-13-3-12-30-21)26-8-10-27(11-9-26)24(29)19-16-25-20-5-2-1-4-18(19)20/h1-2,4-7,14,16,25H,3,8-13,15H2.
What are the key properties of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-[4-(1H-indole-3-carbonyl)piperazin-1-yl]ethanone?
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-[4-(1H-indole-3-carbonyl)piperazin-1-yl]ethanone has a molecular weight of 419.48 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-[4-(1H-indole-3-carbonyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 45491002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).