3-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]methyl]-5-methyl-1H-indole-2-carboxylic acid

C21H22N2O4 — CID 56740708

IUPAC3-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]methyl]-5-methyl-1H-indole-2-carboxylic acid
SMILESCc1ccc2[nH]c(C(=O)O)c(CN(C)CC3COc4ccccc4O3)c2c1
InChIInChI=1S/C21H22N2O4/c1-13-7-8-17-15(9-13)16(20(22-17)21(24)25)11-23(2)10-14-12-26-18-5-3-4-6-19(18)27-14/h3-9,14,22H,10-12H2,1-2H3,(H,24,25)
InChIKeyGLWGCXCCCYCBLD-UHFFFAOYSA-N
MW366.42 g/mol
LogP3.45
Rot. Bonds5

About 3-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]methyl]-5-methyl-1H-indole-2-carboxylic acid

3-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]methyl]-5-methyl-1H-indole-2-carboxylic acid (PubChem CID 56740708) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is 3-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]methyl]-5-methyl-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]methyl]-5-methyl-1H-indole-2-carboxylic acid
PubChem CID56740708
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name3-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]methyl]-5-methyl-1H-indole-2-carboxylic acid
SMILESCc1ccc2[nH]c(C(=O)O)c(CN(C)CC3COc4ccccc4O3)c2c1
InChIInChI=1S/C21H22N2O4/c1-13-7-8-17-15(9-13)16(20(22-17)21(24)25)11-23(2)10-14-12-26-18-5-3-4-6-19(18)27-14/h3-9,14,22H,10-12H2,1-2H3,(H,24,25)
InChIKeyGLWGCXCCCYCBLD-UHFFFAOYSA-N
XLogP3.45
TPSA74.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze 3-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]methyl]-5-methyl-1H-indole-2-carboxylic acid with MolForge

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Related Compounds

4-[[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]methyl]-1H-pyrazole-5-carboxylic acid
CID 95554956
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N,2,4-trimethylbenzamide
CID 51144829
2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-N-(3-methylphenyl)acetamide
CID 40791115
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-carboxamide
CID 40633418
3-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-N,N-dimethylpropanamide
CID 3064428
[4-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]methyl]phenyl]-pyrrolidin-1-ylmethanone
CID 51300695
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-methyl-3-(3-methylphenyl)urea
CID 51179251
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-oxo-N-propyl-1H-quinoline-4-carboxamide
CID 97027878
2-[[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]methyl]-4-ethyl-1H-pyrimidin-6-one
CID 136902514
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-6-methyl-1H-indole-2-carboxamide
CID 134002695
methyl 5-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]methyl]furan-2-carboxylate
CID 39903202
2-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylacetamide
CID 60718700

Frequently Asked Questions

What is the IUPAC name of 3-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]methyl]-5-methyl-1H-indole-2-carboxylic acid?
The IUPAC name of 3-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]methyl]-5-methyl-1H-indole-2-carboxylic acid (CID 56740708) is 3-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]methyl]-5-methyl-1H-indole-2-carboxylic acid.
What is the SMILES notation for 3-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]methyl]-5-methyl-1H-indole-2-carboxylic acid?
The canonical SMILES for 3-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]methyl]-5-methyl-1H-indole-2-carboxylic acid is Cc1ccc2[nH]c(C(=O)O)c(CN(C)CC3COc4ccccc4O3)c2c1.
What is the InChIKey of 3-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]methyl]-5-methyl-1H-indole-2-carboxylic acid?
The InChIKey is GLWGCXCCCYCBLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-13-7-8-17-15(9-13)16(20(22-17)21(24)25)11-23(2)10-14-12-26-18-5-3-4-6-19(18)27-14/h3-9,14,22H,10-12H2,1-2H3,(H,24,25).
What are the key properties of 3-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]methyl]-5-methyl-1H-indole-2-carboxylic acid?
3-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]methyl]-5-methyl-1H-indole-2-carboxylic acid has a molecular weight of 366.42 g/mol, XLogP of 3.45, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]methyl]-5-methyl-1H-indole-2-carboxylic acid is sourced from PubChem (CID 56740708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).