[1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetate

C22H20ClNO5 — CID 42922396

IUPAC[1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetate
SMILESCC(OC(=O)Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C22H20ClNO5/c1-13(21(26)16-12-24-18-6-3-2-5-15(16)18)29-20(25)11-14-9-17(23)22-19(10-14)27-7-4-8-28-22/h2-3,5-6,9-10,12-13,24H,4,7-8,11H2,1H3
InChIKeyKSILUGGSAOYPBH-UHFFFAOYSA-N
MW413.86 g/mol
LogP4.34
Rot. Bonds5

About [1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetate

[1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetate (PubChem CID 42922396) has the molecular formula C22H20ClNO5 and a molecular weight of 413.86 g/mol. Its IUPAC name is [1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetate.

Molecular Properties

Compound Name[1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetate
PubChem CID42922396
Molecular FormulaC22H20ClNO5
Molecular Weight413.86 g/mol
Exact Mass413.10
IUPAC Name[1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetate
SMILESCC(OC(=O)Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C22H20ClNO5/c1-13(21(26)16-12-24-18-6-3-2-5-15(16)18)29-20(25)11-14-9-17(23)22-19(10-14)27-7-4-8-28-22/h2-3,5-6,9-10,12-13,24H,4,7-8,11H2,1H3
InChIKeyKSILUGGSAOYPBH-UHFFFAOYSA-N
XLogP4.34
TPSA77.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.86
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1H-indole-3-carboxamide
CID 9399062
[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-(4-fluorophenyl)acetate
CID 8612958
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 1H-indole-3-carboxylate
CID 7644968
[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-(2-fluorophenyl)acetate
CID 8661248
[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 8763076
[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 29484248
[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-(2-chloro-5-methylphenoxy)acetate
CID 7570362
[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetate
CID 42925881
[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 4-chlorobenzoate
CID 7797163
[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 8525138
[1-(1H-indol-3-yl)-1-oxopropan-2-yl] benzoate
CID 42984005
[(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetate
CID 27612248

Frequently Asked Questions

What is the IUPAC name of [1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetate?
The IUPAC name of [1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetate (CID 42922396) is [1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetate.
What is the SMILES notation for [1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetate?
The canonical SMILES for [1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetate is CC(OC(=O)Cc1cc(Cl)c2c(c1)OCCCO2)C(=O)c1c[nH]c2ccccc12.
What is the InChIKey of [1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetate?
The InChIKey is KSILUGGSAOYPBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClNO5/c1-13(21(26)16-12-24-18-6-3-2-5-15(16)18)29-20(25)11-14-9-17(23)22-19(10-14)27-7-4-8-28-22/h2-3,5-6,9-10,12-13,24H,4,7-8,11H2,1H3.
What are the key properties of [1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetate?
[1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetate has a molecular weight of 413.86 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetate is sourced from PubChem (CID 42922396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).