ethyl 1-(1,3-benzodioxol-5-yl)-2-(2-ethoxy-2-oxoethyl)-5-hydroxyindole-3-carboxylate

C22H21NO7 — CID 66658069

IUPACethyl 1-(1,3-benzodioxol-5-yl)-2-(2-ethoxy-2-oxoethyl)-5-hydroxyindole-3-carboxylate
SMILESCCOC(=O)Cc1c(C(=O)OCC)c2cc(O)ccc2n1-c1ccc2c(c1)OCO2
InChIInChI=1S/C22H21NO7/c1-3-27-20(25)11-17-21(22(26)28-4-2)15-10-14(24)6-7-16(15)23(17)13-5-8-18-19(9-13)30-12-29-18/h5-10,24H,3-4,11-12H2,1-2H3
InChIKeyQTOCMJXHBJBMEM-UHFFFAOYSA-N
MW411.41 g/mol
LogP3.35
Rot. Bonds6

About ethyl 1-(1,3-benzodioxol-5-yl)-2-(2-ethoxy-2-oxoethyl)-5-hydroxyindole-3-carboxylate

ethyl 1-(1,3-benzodioxol-5-yl)-2-(2-ethoxy-2-oxoethyl)-5-hydroxyindole-3-carboxylate (PubChem CID 66658069) has the molecular formula C22H21NO7 and a molecular weight of 411.41 g/mol. Its IUPAC name is ethyl 1-(1,3-benzodioxol-5-yl)-2-(2-ethoxy-2-oxoethyl)-5-hydroxyindole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(1,3-benzodioxol-5-yl)-2-(2-ethoxy-2-oxoethyl)-5-hydroxyindole-3-carboxylate
PubChem CID66658069
Molecular FormulaC22H21NO7
Molecular Weight411.41 g/mol
Exact Mass411.13
IUPAC Nameethyl 1-(1,3-benzodioxol-5-yl)-2-(2-ethoxy-2-oxoethyl)-5-hydroxyindole-3-carboxylate
SMILESCCOC(=O)Cc1c(C(=O)OCC)c2cc(O)ccc2n1-c1ccc2c(c1)OCO2
InChIInChI=1S/C22H21NO7/c1-3-27-20(25)11-17-21(22(26)28-4-2)15-10-14(24)6-7-16(15)23(17)13-5-8-18-19(9-13)30-12-29-18/h5-10,24H,3-4,11-12H2,1-2H3
InChIKeyQTOCMJXHBJBMEM-UHFFFAOYSA-N
XLogP3.35
TPSA96.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(1,3-benzodioxol-5-yl)-2-(2-ethoxy-2-oxoethyl)-5-hydroxyindole-3-carboxylate?
The IUPAC name of ethyl 1-(1,3-benzodioxol-5-yl)-2-(2-ethoxy-2-oxoethyl)-5-hydroxyindole-3-carboxylate (CID 66658069) is ethyl 1-(1,3-benzodioxol-5-yl)-2-(2-ethoxy-2-oxoethyl)-5-hydroxyindole-3-carboxylate.
What is the SMILES notation for ethyl 1-(1,3-benzodioxol-5-yl)-2-(2-ethoxy-2-oxoethyl)-5-hydroxyindole-3-carboxylate?
The canonical SMILES for ethyl 1-(1,3-benzodioxol-5-yl)-2-(2-ethoxy-2-oxoethyl)-5-hydroxyindole-3-carboxylate is CCOC(=O)Cc1c(C(=O)OCC)c2cc(O)ccc2n1-c1ccc2c(c1)OCO2.
What is the InChIKey of ethyl 1-(1,3-benzodioxol-5-yl)-2-(2-ethoxy-2-oxoethyl)-5-hydroxyindole-3-carboxylate?
The InChIKey is QTOCMJXHBJBMEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO7/c1-3-27-20(25)11-17-21(22(26)28-4-2)15-10-14(24)6-7-16(15)23(17)13-5-8-18-19(9-13)30-12-29-18/h5-10,24H,3-4,11-12H2,1-2H3.
What are the key properties of ethyl 1-(1,3-benzodioxol-5-yl)-2-(2-ethoxy-2-oxoethyl)-5-hydroxyindole-3-carboxylate?
ethyl 1-(1,3-benzodioxol-5-yl)-2-(2-ethoxy-2-oxoethyl)-5-hydroxyindole-3-carboxylate has a molecular weight of 411.41 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(1,3-benzodioxol-5-yl)-2-(2-ethoxy-2-oxoethyl)-5-hydroxyindole-3-carboxylate is sourced from PubChem (CID 66658069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).