2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-(1H-indol-3-yl)ethanone

C18H16N2O3 — CID 110655309

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-(1H-indol-3-yl)ethanone
SMILESO=C(CNc1ccc2c(c1)OCCO2)c1c[nH]c2ccccc12
InChIInChI=1S/C18H16N2O3/c21-16(14-10-20-15-4-2-1-3-13(14)15)11-19-12-5-6-17-18(9-12)23-8-7-22-17/h1-6,9-10,19-20H,7-8,11H2
InChIKeyFKYUFHPORFADCD-UHFFFAOYSA-N
MW308.34 g/mol
LogP3.23
Rot. Bonds4

About 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-(1H-indol-3-yl)ethanone

2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-(1H-indol-3-yl)ethanone (PubChem CID 110655309) has the molecular formula C18H16N2O3 and a molecular weight of 308.34 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-(1H-indol-3-yl)ethanone.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-(1H-indol-3-yl)ethanone
PubChem CID110655309
Molecular FormulaC18H16N2O3
Molecular Weight308.34 g/mol
Exact Mass308.12
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-(1H-indol-3-yl)ethanone
SMILESO=C(CNc1ccc2c(c1)OCCO2)c1c[nH]c2ccccc12
InChIInChI=1S/C18H16N2O3/c21-16(14-10-20-15-4-2-1-3-13(14)15)11-19-12-5-6-17-18(9-12)23-8-7-22-17/h1-6,9-10,19-20H,7-8,11H2
InChIKeyFKYUFHPORFADCD-UHFFFAOYSA-N
XLogP3.23
TPSA63.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-(3,4-difluoroanilino)-1-(1H-indol-3-yl)ethanone
CID 110655332
2-(4-fluoroanilino)-1-(1H-indol-3-yl)ethanone
CID 110655257
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(1H-indol-3-yl)ethanone
CID 2606708
[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 1H-indole-3-carboxylate
CID 7888971
methyl 3-[[2-(1H-indol-3-yl)-2-oxoethyl]amino]benzoate
CID 110655289
(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-1-(1H-indol-3-yl)-2-phenylethanone
CID 39912469
2-(1,3-benzodioxol-5-ylamino)-N-[(Z)-1H-indol-3-ylmethylideneamino]acetamide
CID 135589177
1-(1,3-benzodioxol-5-yl)-3-(1H-indole-3-carbonylamino)urea
CID 17270202
2-(1,3-benzodioxol-5-yloxy)-1-(1H-indol-3-yl)ethanone
CID 2989682
N-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazol-3-yl]methyl]-1H-indole-3-carboxamide
CID 45497746
1,3-benzodioxol-5-yl(1H-indol-3-yl)methanone
CID 43161266
[2-(1H-indol-3-yl)-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 4856746

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-(1H-indol-3-yl)ethanone?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-(1H-indol-3-yl)ethanone (CID 110655309) is 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-(1H-indol-3-yl)ethanone.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-(1H-indol-3-yl)ethanone?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-(1H-indol-3-yl)ethanone is O=C(CNc1ccc2c(c1)OCCO2)c1c[nH]c2ccccc12.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-(1H-indol-3-yl)ethanone?
The InChIKey is FKYUFHPORFADCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3/c21-16(14-10-20-15-4-2-1-3-13(14)15)11-19-12-5-6-17-18(9-12)23-8-7-22-17/h1-6,9-10,19-20H,7-8,11H2.
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-(1H-indol-3-yl)ethanone?
2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-(1H-indol-3-yl)ethanone has a molecular weight of 308.34 g/mol, XLogP of 3.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-(1H-indol-3-yl)ethanone is sourced from PubChem (CID 110655309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).