(2R)-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methoxy-2-methyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-2-ium

C21H24NO3+ — CID 57109977

IUPAC(2R)-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methoxy-2-methyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-2-ium
SMILESCOC1c2ccccc2C2C[N@@+](C)(C3COc4ccccc4O3)CC21
InChIInChI=1S/C21H24NO3/c1-22(20-13-24-18-9-5-6-10-19(18)25-20)11-16-14-7-3-4-8-15(14)21(23-2)17(16)12-22/h3-10,16-17,20-21H,11-13H2,1-2H3/q+1/t16?,17?,20?,21?,22-/m1/s1
InChIKeyPJKPQBDYOLYGAU-KSDPEUJXSA-N
MW338.43 g/mol
LogP3.35
Rot. Bonds2

About (2R)-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methoxy-2-methyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-2-ium

(2R)-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methoxy-2-methyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-2-ium (PubChem CID 57109977) has the molecular formula C21H24NO3+ and a molecular weight of 338.43 g/mol. Its IUPAC name is (2R)-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methoxy-2-methyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-2-ium.

Molecular Properties

Compound Name(2R)-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methoxy-2-methyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-2-ium
PubChem CID57109977
Molecular FormulaC21H24NO3+
Molecular Weight338.43 g/mol
Exact Mass338.18
IUPAC Name(2R)-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methoxy-2-methyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-2-ium
SMILESCOC1c2ccccc2C2C[N@@+](C)(C3COc4ccccc4O3)CC21
InChIInChI=1S/C21H24NO3/c1-22(20-13-24-18-9-5-6-10-19(18)25-20)11-16-14-7-3-4-8-15(14)21(23-2)17(16)12-22/h3-10,16-17,20-21H,11-13H2,1-2H3/q+1/t16?,17?,20?,21?,22-/m1/s1
InChIKeyPJKPQBDYOLYGAU-KSDPEUJXSA-N
XLogP3.35
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methoxy-2-methyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-2-ium?
The IUPAC name of (2R)-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methoxy-2-methyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-2-ium (CID 57109977) is (2R)-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methoxy-2-methyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-2-ium.
What is the SMILES notation for (2R)-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methoxy-2-methyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-2-ium?
The canonical SMILES for (2R)-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methoxy-2-methyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-2-ium is COC1c2ccccc2C2C[N@@+](C)(C3COc4ccccc4O3)CC21.
What is the InChIKey of (2R)-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methoxy-2-methyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-2-ium?
The InChIKey is PJKPQBDYOLYGAU-KSDPEUJXSA-N. The full InChI is InChI=1S/C21H24NO3/c1-22(20-13-24-18-9-5-6-10-19(18)25-20)11-16-14-7-3-4-8-15(14)21(23-2)17(16)12-22/h3-10,16-17,20-21H,11-13H2,1-2H3/q+1/t16?,17?,20?,21?,22-/m1/s1.
What are the key properties of (2R)-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methoxy-2-methyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-2-ium?
(2R)-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methoxy-2-methyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-2-ium has a molecular weight of 338.43 g/mol, XLogP of 3.35, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methoxy-2-methyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-2-ium is sourced from PubChem (CID 57109977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).