methyl 2-(1,3-benzodioxol-5-ylmethylideneamino)-3-(1H-indol-3-yl)-3-oxopropanoate

C20H16N2O5 — CID 66747066

IUPACmethyl 2-(1,3-benzodioxol-5-ylmethylideneamino)-3-(1H-indol-3-yl)-3-oxopropanoate
SMILESCOC(=O)C(/N=C/c1ccc2c(c1)OCO2)C(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C20H16N2O5/c1-25-20(24)18(19(23)14-10-21-15-5-3-2-4-13(14)15)22-9-12-6-7-16-17(8-12)27-11-26-16/h2-10,18,21H,11H2,1H3/b22-9+
InChIKeyKQKRAMLQYTVONT-LSFURLLWSA-N
MW364.36 g/mol
LogP2.74
Rot. Bonds5

About methyl 2-(1,3-benzodioxol-5-ylmethylideneamino)-3-(1H-indol-3-yl)-3-oxopropanoate

methyl 2-(1,3-benzodioxol-5-ylmethylideneamino)-3-(1H-indol-3-yl)-3-oxopropanoate (PubChem CID 66747066) has the molecular formula C20H16N2O5 and a molecular weight of 364.36 g/mol. Its IUPAC name is methyl 2-(1,3-benzodioxol-5-ylmethylideneamino)-3-(1H-indol-3-yl)-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 2-(1,3-benzodioxol-5-ylmethylideneamino)-3-(1H-indol-3-yl)-3-oxopropanoate
PubChem CID66747066
Molecular FormulaC20H16N2O5
Molecular Weight364.36 g/mol
Exact Mass364.11
IUPAC Namemethyl 2-(1,3-benzodioxol-5-ylmethylideneamino)-3-(1H-indol-3-yl)-3-oxopropanoate
SMILESCOC(=O)C(/N=C/c1ccc2c(c1)OCO2)C(=O)c1c[nH]c2ccccc12
InChIInChI=1S/C20H16N2O5/c1-25-20(24)18(19(23)14-10-21-15-5-3-2-4-13(14)15)22-9-12-6-7-16-17(8-12)27-11-26-16/h2-10,18,21H,11H2,1H3/b22-9+
InChIKeyKQKRAMLQYTVONT-LSFURLLWSA-N
XLogP2.74
TPSA89.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.36
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1,3-benzodioxol-5-yl(1H-indol-3-yl)methanone
CID 43161266
(2S)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-1-(1H-indol-3-yl)-2-phenylethanone
CID 8774768
2-(1,3-benzodioxol-5-yloxy)-1-(1H-indol-3-yl)ethanone
CID 2989682
[2-(1H-indol-3-yl)-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 4856746
N-[(E)-1-(1,3-benzodioxol-5-yl)-3-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 171981317
1-(1,3-benzodioxol-5-yl)-3-(1H-indole-3-carbonylamino)urea
CID 17270202
methyl 2-[(4-hydroxyphenyl)methylideneamino]-3-(1H-indol-3-yl)propanoate
CID 135505777
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]benzamide
CID 6894182
[2-[2-(1H-indol-3-yl)ethylamino]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 9338370
2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-1-(1H-indol-3-yl)-2-phenylethanone
CID 17449108
2-(1,3-benzodioxol-5-ylamino)-N-[(Z)-1H-indol-3-ylmethylideneamino]acetamide
CID 135589177
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-propan-2-yloxybenzamide
CID 6245447

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,3-benzodioxol-5-ylmethylideneamino)-3-(1H-indol-3-yl)-3-oxopropanoate?
The IUPAC name of methyl 2-(1,3-benzodioxol-5-ylmethylideneamino)-3-(1H-indol-3-yl)-3-oxopropanoate (CID 66747066) is methyl 2-(1,3-benzodioxol-5-ylmethylideneamino)-3-(1H-indol-3-yl)-3-oxopropanoate.
What is the SMILES notation for methyl 2-(1,3-benzodioxol-5-ylmethylideneamino)-3-(1H-indol-3-yl)-3-oxopropanoate?
The canonical SMILES for methyl 2-(1,3-benzodioxol-5-ylmethylideneamino)-3-(1H-indol-3-yl)-3-oxopropanoate is COC(=O)C(/N=C/c1ccc2c(c1)OCO2)C(=O)c1c[nH]c2ccccc12.
What is the InChIKey of methyl 2-(1,3-benzodioxol-5-ylmethylideneamino)-3-(1H-indol-3-yl)-3-oxopropanoate?
The InChIKey is KQKRAMLQYTVONT-LSFURLLWSA-N. The full InChI is InChI=1S/C20H16N2O5/c1-25-20(24)18(19(23)14-10-21-15-5-3-2-4-13(14)15)22-9-12-6-7-16-17(8-12)27-11-26-16/h2-10,18,21H,11H2,1H3/b22-9+.
What are the key properties of methyl 2-(1,3-benzodioxol-5-ylmethylideneamino)-3-(1H-indol-3-yl)-3-oxopropanoate?
methyl 2-(1,3-benzodioxol-5-ylmethylideneamino)-3-(1H-indol-3-yl)-3-oxopropanoate has a molecular weight of 364.36 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1,3-benzodioxol-5-ylmethylideneamino)-3-(1H-indol-3-yl)-3-oxopropanoate is sourced from PubChem (CID 66747066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).