2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-(2-methyl-2,3-dihydroindol-1-yl)propan-1-one

C20H22N2O3 — CID 4880364

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-(2-methyl-2,3-dihydroindol-1-yl)propan-1-one
SMILESCC(Nc1ccc2c(c1)OCCO2)C(=O)N1c2ccccc2CC1C
InChIInChI=1S/C20H22N2O3/c1-13-11-15-5-3-4-6-17(15)22(13)20(23)14(2)21-16-7-8-18-19(12-16)25-10-9-24-18/h3-8,12-14,21H,9-11H2,1-2H3
InChIKeyXLYITJSDNIMBHV-UHFFFAOYSA-N
MW338.41 g/mol
LogP3.24
Rot. Bonds3

About 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-(2-methyl-2,3-dihydroindol-1-yl)propan-1-one

2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-(2-methyl-2,3-dihydroindol-1-yl)propan-1-one (PubChem CID 4880364) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-(2-methyl-2,3-dihydroindol-1-yl)propan-1-one.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-(2-methyl-2,3-dihydroindol-1-yl)propan-1-one
PubChem CID4880364
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-(2-methyl-2,3-dihydroindol-1-yl)propan-1-one
SMILESCC(Nc1ccc2c(c1)OCCO2)C(=O)N1c2ccccc2CC1C
InChIInChI=1S/C20H22N2O3/c1-13-11-15-5-3-4-6-17(15)22(13)20(23)14(2)21-16-7-8-18-19(12-16)25-10-9-24-18/h3-8,12-14,21H,9-11H2,1-2H3
InChIKeyXLYITJSDNIMBHV-UHFFFAOYSA-N
XLogP3.24
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-(2-methyl-2,3-dihydroindol-1-yl)propan-1-one?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-(2-methyl-2,3-dihydroindol-1-yl)propan-1-one (CID 4880364) is 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-(2-methyl-2,3-dihydroindol-1-yl)propan-1-one.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-(2-methyl-2,3-dihydroindol-1-yl)propan-1-one?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-(2-methyl-2,3-dihydroindol-1-yl)propan-1-one is CC(Nc1ccc2c(c1)OCCO2)C(=O)N1c2ccccc2CC1C.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-(2-methyl-2,3-dihydroindol-1-yl)propan-1-one?
The InChIKey is XLYITJSDNIMBHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3/c1-13-11-15-5-3-4-6-17(15)22(13)20(23)14(2)21-16-7-8-18-19(12-16)25-10-9-24-18/h3-8,12-14,21H,9-11H2,1-2H3.
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-(2-methyl-2,3-dihydroindol-1-yl)propan-1-one?
2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-(2-methyl-2,3-dihydroindol-1-yl)propan-1-one has a molecular weight of 338.41 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 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-(2-methyl-2,3-dihydroindol-1-yl)propan-1-one is sourced from PubChem (CID 4880364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).