[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4,6-dimethyl-1H-indole-2-carboxylate

C22H22N2O5 — CID 46663573

IUPAC[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4,6-dimethyl-1H-indole-2-carboxylate
SMILESCc1cc(C)c2cc(C(=O)OC(C)C(=O)NCc3ccc4c(c3)OCO4)[nH]c2c1
InChIInChI=1S/C22H22N2O5/c1-12-6-13(2)16-9-18(24-17(16)7-12)22(26)29-14(3)21(25)23-10-15-4-5-19-20(8-15)28-11-27-19/h4-9,14,24H,10-11H2,1-3H3,(H,23,25)
InChIKeyYVIOAHRAJZDKTD-UHFFFAOYSA-N
MW394.43 g/mol
LogP3.38
Rot. Bonds5

About [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4,6-dimethyl-1H-indole-2-carboxylate

[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4,6-dimethyl-1H-indole-2-carboxylate (PubChem CID 46663573) has the molecular formula C22H22N2O5 and a molecular weight of 394.43 g/mol. Its IUPAC name is [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4,6-dimethyl-1H-indole-2-carboxylate.

Molecular Properties

Compound Name[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4,6-dimethyl-1H-indole-2-carboxylate
PubChem CID46663573
Molecular FormulaC22H22N2O5
Molecular Weight394.43 g/mol
Exact Mass394.15
IUPAC Name[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4,6-dimethyl-1H-indole-2-carboxylate
SMILESCc1cc(C)c2cc(C(=O)OC(C)C(=O)NCc3ccc4c(c3)OCO4)[nH]c2c1
InChIInChI=1S/C22H22N2O5/c1-12-6-13(2)16-9-18(24-17(16)7-12)22(26)29-14(3)21(25)23-10-15-4-5-19-20(8-15)28-11-27-19/h4-9,14,24H,10-11H2,1-3H3,(H,23,25)
InChIKeyYVIOAHRAJZDKTD-UHFFFAOYSA-N
XLogP3.38
TPSA89.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4,6-dimethyl-1H-indole-2-carboxylate with MolForge

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Related Compounds

[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2,5-dimethylbenzoate
CID 2629844
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4,6-dimethyl-1H-indole-2-carboxamide
CID 134032937
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2,3-dimethyl-1H-indole-5-carboxylate
CID 9114355
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate
CID 2631346
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-hydroxybenzoate
CID 2627685
[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 5,7-dimethoxy-1H-indole-2-carboxylate
CID 46543148
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] butanoate
CID 7796706
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3,5-dichlorobenzoate
CID 2629706
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-chlorobenzoate
CID 2629283
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-methoxybenzoate
CID 2510465
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] (E)-pent-2-enoate
CID 8673360
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-methyl-1-benzothiophene-2-carboxylate
CID 8666319

Frequently Asked Questions

What is the IUPAC name of [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4,6-dimethyl-1H-indole-2-carboxylate?
The IUPAC name of [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4,6-dimethyl-1H-indole-2-carboxylate (CID 46663573) is [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4,6-dimethyl-1H-indole-2-carboxylate.
What is the SMILES notation for [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4,6-dimethyl-1H-indole-2-carboxylate?
The canonical SMILES for [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4,6-dimethyl-1H-indole-2-carboxylate is Cc1cc(C)c2cc(C(=O)OC(C)C(=O)NCc3ccc4c(c3)OCO4)[nH]c2c1.
What is the InChIKey of [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4,6-dimethyl-1H-indole-2-carboxylate?
The InChIKey is YVIOAHRAJZDKTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O5/c1-12-6-13(2)16-9-18(24-17(16)7-12)22(26)29-14(3)21(25)23-10-15-4-5-19-20(8-15)28-11-27-19/h4-9,14,24H,10-11H2,1-3H3,(H,23,25).
What are the key properties of [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4,6-dimethyl-1H-indole-2-carboxylate?
[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4,6-dimethyl-1H-indole-2-carboxylate has a molecular weight of 394.43 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4,6-dimethyl-1H-indole-2-carboxylate is sourced from PubChem (CID 46663573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).