ethyl 2-(1,3-benzodioxol-5-yl)-2-(6-carbamoyl-1-methylindol-3-yl)acetate

C21H20N2O5 — CID 22467239

IUPACethyl 2-(1,3-benzodioxol-5-yl)-2-(6-carbamoyl-1-methylindol-3-yl)acetate
SMILESCCOC(=O)C(c1ccc2c(c1)OCO2)c1cn(C)c2cc(C(N)=O)ccc12
InChIInChI=1S/C21H20N2O5/c1-3-26-21(25)19(12-5-7-17-18(9-12)28-11-27-17)15-10-23(2)16-8-13(20(22)24)4-6-14(15)16/h4-10,19H,3,11H2,1-2H3,(H2,22,24)
InChIKeyXAPHNRVTBOGTLZ-UHFFFAOYSA-N
MW380.40 g/mol
LogP2.70
Rot. Bonds5

About ethyl 2-(1,3-benzodioxol-5-yl)-2-(6-carbamoyl-1-methylindol-3-yl)acetate

ethyl 2-(1,3-benzodioxol-5-yl)-2-(6-carbamoyl-1-methylindol-3-yl)acetate (PubChem CID 22467239) has the molecular formula C21H20N2O5 and a molecular weight of 380.40 g/mol. Its IUPAC name is ethyl 2-(1,3-benzodioxol-5-yl)-2-(6-carbamoyl-1-methylindol-3-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(1,3-benzodioxol-5-yl)-2-(6-carbamoyl-1-methylindol-3-yl)acetate
PubChem CID22467239
Molecular FormulaC21H20N2O5
Molecular Weight380.40 g/mol
Exact Mass380.14
IUPAC Nameethyl 2-(1,3-benzodioxol-5-yl)-2-(6-carbamoyl-1-methylindol-3-yl)acetate
SMILESCCOC(=O)C(c1ccc2c(c1)OCO2)c1cn(C)c2cc(C(N)=O)ccc12
InChIInChI=1S/C21H20N2O5/c1-3-26-21(25)19(12-5-7-17-18(9-12)28-11-27-17)15-10-23(2)16-8-13(20(22)24)4-6-14(15)16/h4-10,19H,3,11H2,1-2H3,(H2,22,24)
InChIKeyXAPHNRVTBOGTLZ-UHFFFAOYSA-N
XLogP2.70
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-[[2-(1,3-benzodioxol-5-yl)-2-(6-carbamoyl-1-methylindol-3-yl)acetyl]sulfamoyl]phenyl]methyl]butanoic acid
CID 70294927
ethyl 2-[4-[2-(1,3-benzodioxol-5-yl)-2-(6-chloro-1-methylindol-3-yl)acetyl]-2-sulfamoylphenyl]acetate
CID 70160030
3-[1-(1,3-benzodioxol-5-yl)-2-[(2-methoxy-4-methylphenyl)sulfonylamino]-2-oxoethyl]-1-methylindole-6-carboxylate
CID 22009946
ethyl (2R,3R)-3-(1,3-benzodioxol-5-yl)-2-methylbutanoate
CID 167140833
ethyl 1-[3-(1,3-benzodioxol-5-yl)-3-(1-methylindol-3-yl)propanoyl]piperidine-4-carboxylate
CID 42802945
ethyl 2-(1,3-benzodioxol-5-yl)-2-(ethylamino)acetate
CID 60785863
[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 1-methylindole-3-carboxylate
CID 8817273
3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-carboxymethyl]-1-methylindole-6-carboxylic acid
CID 45495113
N-[2-hydroxy-2-(1-methylindol-3-yl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 71788660
propyl 1-[2-amino-1-(1,3-benzodioxol-5-yl)-2-oxoethyl]indole-3-carboxylate
CID 140993861
ethyl (2S)-2-[2-(1,3-benzodioxol-5-yl)-2-bromoacetyl]oxypropanoate
CID 11810487
ethyl 2-[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]propanoate
CID 61499317

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1,3-benzodioxol-5-yl)-2-(6-carbamoyl-1-methylindol-3-yl)acetate?
The IUPAC name of ethyl 2-(1,3-benzodioxol-5-yl)-2-(6-carbamoyl-1-methylindol-3-yl)acetate (CID 22467239) is ethyl 2-(1,3-benzodioxol-5-yl)-2-(6-carbamoyl-1-methylindol-3-yl)acetate.
What is the SMILES notation for ethyl 2-(1,3-benzodioxol-5-yl)-2-(6-carbamoyl-1-methylindol-3-yl)acetate?
The canonical SMILES for ethyl 2-(1,3-benzodioxol-5-yl)-2-(6-carbamoyl-1-methylindol-3-yl)acetate is CCOC(=O)C(c1ccc2c(c1)OCO2)c1cn(C)c2cc(C(N)=O)ccc12.
What is the InChIKey of ethyl 2-(1,3-benzodioxol-5-yl)-2-(6-carbamoyl-1-methylindol-3-yl)acetate?
The InChIKey is XAPHNRVTBOGTLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5/c1-3-26-21(25)19(12-5-7-17-18(9-12)28-11-27-17)15-10-23(2)16-8-13(20(22)24)4-6-14(15)16/h4-10,19H,3,11H2,1-2H3,(H2,22,24).
What are the key properties of ethyl 2-(1,3-benzodioxol-5-yl)-2-(6-carbamoyl-1-methylindol-3-yl)acetate?
ethyl 2-(1,3-benzodioxol-5-yl)-2-(6-carbamoyl-1-methylindol-3-yl)acetate has a molecular weight of 380.40 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1,3-benzodioxol-5-yl)-2-(6-carbamoyl-1-methylindol-3-yl)acetate is sourced from PubChem (CID 22467239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).