3-(1,3-benzodioxol-5-yl)-1-(2,6-dimethylmorpholin-4-yl)-3-(7-ethyl-1H-indol-3-yl)propan-1-one

C26H30N2O4 — CID 42802324

IUPAC3-(1,3-benzodioxol-5-yl)-1-(2,6-dimethylmorpholin-4-yl)-3-(7-ethyl-1H-indol-3-yl)propan-1-one
SMILESCCc1cccc2c(C(CC(=O)N3CC(C)OC(C)C3)c3ccc4c(c3)OCO4)c[nH]c12
InChIInChI=1S/C26H30N2O4/c1-4-18-6-5-7-20-22(12-27-26(18)20)21(19-8-9-23-24(10-19)31-15-30-23)11-25(29)28-13-16(2)32-17(3)14-28/h5-10,12,16-17,21,27H,4,11,13-15H2,1-3H3
InChIKeyCAWBEFUWKAMHOX-UHFFFAOYSA-N
MW434.54 g/mol
LogP4.62
Rot. Bonds5

About 3-(1,3-benzodioxol-5-yl)-1-(2,6-dimethylmorpholin-4-yl)-3-(7-ethyl-1H-indol-3-yl)propan-1-one

3-(1,3-benzodioxol-5-yl)-1-(2,6-dimethylmorpholin-4-yl)-3-(7-ethyl-1H-indol-3-yl)propan-1-one (PubChem CID 42802324) has the molecular formula C26H30N2O4 and a molecular weight of 434.54 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-1-(2,6-dimethylmorpholin-4-yl)-3-(7-ethyl-1H-indol-3-yl)propan-1-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-1-(2,6-dimethylmorpholin-4-yl)-3-(7-ethyl-1H-indol-3-yl)propan-1-one
PubChem CID42802324
Molecular FormulaC26H30N2O4
Molecular Weight434.54 g/mol
Exact Mass434.22
IUPAC Name3-(1,3-benzodioxol-5-yl)-1-(2,6-dimethylmorpholin-4-yl)-3-(7-ethyl-1H-indol-3-yl)propan-1-one
SMILESCCc1cccc2c(C(CC(=O)N3CC(C)OC(C)C3)c3ccc4c(c3)OCO4)c[nH]c12
InChIInChI=1S/C26H30N2O4/c1-4-18-6-5-7-20-22(12-27-26(18)20)21(19-8-9-23-24(10-19)31-15-30-23)11-25(29)28-13-16(2)32-17(3)14-28/h5-10,12,16-17,21,27H,4,11,13-15H2,1-3H3
InChIKeyCAWBEFUWKAMHOX-UHFFFAOYSA-N
XLogP4.62
TPSA63.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,6-dimethylmorpholin-4-yl)-3-(7-ethyl-1H-indol-3-yl)-3-(3-methoxyphenyl)propan-1-one
CID 46131414
ethyl 1-[3-(1,3-benzodioxol-5-yl)-3-(7-ethyl-1H-indol-3-yl)propanoyl]piperidine-4-carboxylate
CID 46131396
3-(1,3-benzodioxol-5-yl)-3-(7-ethyl-1H-indol-3-yl)-N-(pyridin-4-ylmethyl)propanamide
CID 42802325
(3R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(7-ethyl-1H-indol-3-yl)-3-(3-methoxyphenyl)propan-1-one
CID 93122378
3-(7-ethyl-1H-indol-3-yl)-3-(3-fluorophenyl)-1-(4-methylpiperidin-1-yl)propan-1-one
CID 42666875
3-(4-chlorophenyl)-3-(7-ethyl-1H-indol-3-yl)-1-(4-methylpiperidin-1-yl)propan-1-one
CID 42666860
(3R)-N-(1,3-benzodioxol-5-ylmethyl)-3-(7-ethyl-1H-indol-3-yl)-3-(3-fluorophenyl)propanamide
CID 93122362
ethyl 4-[(3R)-3-(1,3-benzodioxol-5-yl)-3-(1H-indol-3-yl)propanoyl]piperazine-1-carboxylate
CID 93122139
(3S)-3-(7-ethyl-1H-indol-3-yl)-3-(3-phenoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one
CID 93064396
(3S)-1-(4-benzylpiperazin-1-yl)-3-(4-chlorophenyl)-3-(7-ethyl-1H-indol-3-yl)propan-1-one
CID 93122206
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(7-ethyl-1H-indol-3-yl)-3-[3-(trifluoromethyl)phenyl]propan-1-one
CID 42802333
3-(1,3-benzodioxol-5-yl)-1-(3,5-dimethylpiperidin-1-yl)-3-(4-fluoro-2-hydroxyphenyl)propan-1-one
CID 89475307

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-(2,6-dimethylmorpholin-4-yl)-3-(7-ethyl-1H-indol-3-yl)propan-1-one?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-(2,6-dimethylmorpholin-4-yl)-3-(7-ethyl-1H-indol-3-yl)propan-1-one (CID 42802324) is 3-(1,3-benzodioxol-5-yl)-1-(2,6-dimethylmorpholin-4-yl)-3-(7-ethyl-1H-indol-3-yl)propan-1-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-1-(2,6-dimethylmorpholin-4-yl)-3-(7-ethyl-1H-indol-3-yl)propan-1-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-1-(2,6-dimethylmorpholin-4-yl)-3-(7-ethyl-1H-indol-3-yl)propan-1-one is CCc1cccc2c(C(CC(=O)N3CC(C)OC(C)C3)c3ccc4c(c3)OCO4)c[nH]c12.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-1-(2,6-dimethylmorpholin-4-yl)-3-(7-ethyl-1H-indol-3-yl)propan-1-one?
The InChIKey is CAWBEFUWKAMHOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O4/c1-4-18-6-5-7-20-22(12-27-26(18)20)21(19-8-9-23-24(10-19)31-15-30-23)11-25(29)28-13-16(2)32-17(3)14-28/h5-10,12,16-17,21,27H,4,11,13-15H2,1-3H3.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-1-(2,6-dimethylmorpholin-4-yl)-3-(7-ethyl-1H-indol-3-yl)propan-1-one?
3-(1,3-benzodioxol-5-yl)-1-(2,6-dimethylmorpholin-4-yl)-3-(7-ethyl-1H-indol-3-yl)propan-1-one has a molecular weight of 434.54 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-1-(2,6-dimethylmorpholin-4-yl)-3-(7-ethyl-1H-indol-3-yl)propan-1-one is sourced from PubChem (CID 42802324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).