ethyl 1-(1,3-benzodioxol-5-ylmethyl)-5-hydroxy-2-methylindole-3-carboxylate

C20H19NO5 — CID 1037069

IUPACethyl 1-(1,3-benzodioxol-5-ylmethyl)-5-hydroxy-2-methylindole-3-carboxylate
SMILESCCOC(=O)c1c(C)n(Cc2ccc3c(c2)OCO3)c2ccc(O)cc12
InChIInChI=1S/C20H19NO5/c1-3-24-20(23)19-12(2)21(16-6-5-14(22)9-15(16)19)10-13-4-7-17-18(8-13)26-11-25-17/h4-9,22H,3,10-11H2,1-2H3
InChIKeyUBTUVOWTBKXCEZ-UHFFFAOYSA-N
MW353.37 g/mol
LogP3.61
Rot. Bonds4

About ethyl 1-(1,3-benzodioxol-5-ylmethyl)-5-hydroxy-2-methylindole-3-carboxylate

ethyl 1-(1,3-benzodioxol-5-ylmethyl)-5-hydroxy-2-methylindole-3-carboxylate (PubChem CID 1037069) has the molecular formula C20H19NO5 and a molecular weight of 353.37 g/mol. Its IUPAC name is ethyl 1-(1,3-benzodioxol-5-ylmethyl)-5-hydroxy-2-methylindole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(1,3-benzodioxol-5-ylmethyl)-5-hydroxy-2-methylindole-3-carboxylate
PubChem CID1037069
Molecular FormulaC20H19NO5
Molecular Weight353.37 g/mol
Exact Mass353.13
IUPAC Nameethyl 1-(1,3-benzodioxol-5-ylmethyl)-5-hydroxy-2-methylindole-3-carboxylate
SMILESCCOC(=O)c1c(C)n(Cc2ccc3c(c2)OCO3)c2ccc(O)cc12
InChIInChI=1S/C20H19NO5/c1-3-24-20(23)19-12(2)21(16-6-5-14(22)9-15(16)19)10-13-4-7-17-18(8-13)26-11-25-17/h4-9,22H,3,10-11H2,1-2H3
InChIKeyUBTUVOWTBKXCEZ-UHFFFAOYSA-N
XLogP3.61
TPSA69.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(1,3-benzodioxol-5-ylmethyl)-5-hydroxy-2-methylindole-3-carboxylate?
The IUPAC name of ethyl 1-(1,3-benzodioxol-5-ylmethyl)-5-hydroxy-2-methylindole-3-carboxylate (CID 1037069) is ethyl 1-(1,3-benzodioxol-5-ylmethyl)-5-hydroxy-2-methylindole-3-carboxylate.
What is the SMILES notation for ethyl 1-(1,3-benzodioxol-5-ylmethyl)-5-hydroxy-2-methylindole-3-carboxylate?
The canonical SMILES for ethyl 1-(1,3-benzodioxol-5-ylmethyl)-5-hydroxy-2-methylindole-3-carboxylate is CCOC(=O)c1c(C)n(Cc2ccc3c(c2)OCO3)c2ccc(O)cc12.
What is the InChIKey of ethyl 1-(1,3-benzodioxol-5-ylmethyl)-5-hydroxy-2-methylindole-3-carboxylate?
The InChIKey is UBTUVOWTBKXCEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO5/c1-3-24-20(23)19-12(2)21(16-6-5-14(22)9-15(16)19)10-13-4-7-17-18(8-13)26-11-25-17/h4-9,22H,3,10-11H2,1-2H3.
What are the key properties of ethyl 1-(1,3-benzodioxol-5-ylmethyl)-5-hydroxy-2-methylindole-3-carboxylate?
ethyl 1-(1,3-benzodioxol-5-ylmethyl)-5-hydroxy-2-methylindole-3-carboxylate has a molecular weight of 353.37 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(1,3-benzodioxol-5-ylmethyl)-5-hydroxy-2-methylindole-3-carboxylate is sourced from PubChem (CID 1037069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).