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

C22H22N2O5 — CID 9114355

IUPAC[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2,3-dimethyl-1H-indole-5-carboxylate
SMILESCc1[nH]c2ccc(C(=O)O[C@H](C)C(=O)NCc3ccc4c(c3)OCO4)cc2c1C
InChIInChI=1S/C22H22N2O5/c1-12-13(2)24-18-6-5-16(9-17(12)18)22(26)29-14(3)21(25)23-10-15-4-7-19-20(8-15)28-11-27-19/h4-9,14,24H,10-11H2,1-3H3,(H,23,25)/t14-/m1/s1
InChIKeyFXFTZXDDLWGSPV-CQSZACIVSA-N
MW394.43 g/mol
LogP3.38
Rot. Bonds5

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

[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2,3-dimethyl-1H-indole-5-carboxylate (PubChem CID 9114355) has the molecular formula C22H22N2O5 and a molecular weight of 394.43 g/mol. Its IUPAC name is [(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2,3-dimethyl-1H-indole-5-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2,3-dimethyl-1H-indole-5-carboxylate
PubChem CID9114355
Molecular FormulaC22H22N2O5
Molecular Weight394.43 g/mol
Exact Mass394.15
IUPAC Name[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2,3-dimethyl-1H-indole-5-carboxylate
SMILESCc1[nH]c2ccc(C(=O)O[C@H](C)C(=O)NCc3ccc4c(c3)OCO4)cc2c1C
InChIInChI=1S/C22H22N2O5/c1-12-13(2)24-18-6-5-16(9-17(12)18)22(26)29-14(3)21(25)23-10-15-4-7-19-20(8-15)28-11-27-19/h4-9,14,24H,10-11H2,1-3H3,(H,23,25)/t14-/m1/s1
InChIKeyFXFTZXDDLWGSPV-CQSZACIVSA-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

Computed Properties (RDKit)

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

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Related Compounds

[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-methylsulfonylbenzoate
CID 16514621
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-hydroxybenzoate
CID 2627685
[(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
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate
CID 7373450
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate
CID 8985784
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate
CID 8985779
[(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] 3,5-dichlorobenzoate
CID 2629706
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 7274980
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate
CID 2639926
[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 16506007

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2,3-dimethyl-1H-indole-5-carboxylate?
The IUPAC name of [(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2,3-dimethyl-1H-indole-5-carboxylate (CID 9114355) is [(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2,3-dimethyl-1H-indole-5-carboxylate.
What is the SMILES notation for [(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2,3-dimethyl-1H-indole-5-carboxylate?
The canonical SMILES for [(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2,3-dimethyl-1H-indole-5-carboxylate is Cc1[nH]c2ccc(C(=O)O[C@H](C)C(=O)NCc3ccc4c(c3)OCO4)cc2c1C.
What is the InChIKey of [(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2,3-dimethyl-1H-indole-5-carboxylate?
The InChIKey is FXFTZXDDLWGSPV-CQSZACIVSA-N. The full InChI is InChI=1S/C22H22N2O5/c1-12-13(2)24-18-6-5-16(9-17(12)18)22(26)29-14(3)21(25)23-10-15-4-7-19-20(8-15)28-11-27-19/h4-9,14,24H,10-11H2,1-3H3,(H,23,25)/t14-/m1/s1.
What are the key properties of [(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2,3-dimethyl-1H-indole-5-carboxylate?
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2,3-dimethyl-1H-indole-5-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 [(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2,3-dimethyl-1H-indole-5-carboxylate is sourced from PubChem (CID 9114355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).