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

C19H17NO5 — CID 1280881

IUPACmethyl 1-(1,3-benzodioxol-5-ylmethyl)-5-hydroxy-2-methylindole-3-carboxylate
SMILESCOC(=O)c1c(C)n(Cc2ccc3c(c2)OCO3)c2ccc(O)cc12
InChIInChI=1S/C19H17NO5/c1-11-18(19(22)23-2)14-8-13(21)4-5-15(14)20(11)9-12-3-6-16-17(7-12)25-10-24-16/h3-8,21H,9-10H2,1-2H3
InChIKeyQIPMTOONDXOZBJ-UHFFFAOYSA-N
MW339.35 g/mol
LogP3.22
Rot. Bonds3

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

methyl 1-(1,3-benzodioxol-5-ylmethyl)-5-hydroxy-2-methylindole-3-carboxylate (PubChem CID 1280881) has the molecular formula C19H17NO5 and a molecular weight of 339.35 g/mol. Its IUPAC name is methyl 1-(1,3-benzodioxol-5-ylmethyl)-5-hydroxy-2-methylindole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(1,3-benzodioxol-5-ylmethyl)-5-hydroxy-2-methylindole-3-carboxylate
PubChem CID1280881
Molecular FormulaC19H17NO5
Molecular Weight339.35 g/mol
Exact Mass339.11
IUPAC Namemethyl 1-(1,3-benzodioxol-5-ylmethyl)-5-hydroxy-2-methylindole-3-carboxylate
SMILESCOC(=O)c1c(C)n(Cc2ccc3c(c2)OCO3)c2ccc(O)cc12
InChIInChI=1S/C19H17NO5/c1-11-18(19(22)23-2)14-8-13(21)4-5-15(14)20(11)9-12-3-6-16-17(7-12)25-10-24-16/h3-8,21H,9-10H2,1-2H3
InChIKeyQIPMTOONDXOZBJ-UHFFFAOYSA-N
XLogP3.22
TPSA69.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(1,3-benzodioxol-5-ylmethyl)-5-hydroxy-2-methylindole-3-carboxylate?
The IUPAC name of methyl 1-(1,3-benzodioxol-5-ylmethyl)-5-hydroxy-2-methylindole-3-carboxylate (CID 1280881) is methyl 1-(1,3-benzodioxol-5-ylmethyl)-5-hydroxy-2-methylindole-3-carboxylate.
What is the SMILES notation for methyl 1-(1,3-benzodioxol-5-ylmethyl)-5-hydroxy-2-methylindole-3-carboxylate?
The canonical SMILES for methyl 1-(1,3-benzodioxol-5-ylmethyl)-5-hydroxy-2-methylindole-3-carboxylate is COC(=O)c1c(C)n(Cc2ccc3c(c2)OCO3)c2ccc(O)cc12.
What is the InChIKey of methyl 1-(1,3-benzodioxol-5-ylmethyl)-5-hydroxy-2-methylindole-3-carboxylate?
The InChIKey is QIPMTOONDXOZBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO5/c1-11-18(19(22)23-2)14-8-13(21)4-5-15(14)20(11)9-12-3-6-16-17(7-12)25-10-24-16/h3-8,21H,9-10H2,1-2H3.
What are the key properties of methyl 1-(1,3-benzodioxol-5-ylmethyl)-5-hydroxy-2-methylindole-3-carboxylate?
methyl 1-(1,3-benzodioxol-5-ylmethyl)-5-hydroxy-2-methylindole-3-carboxylate has a molecular weight of 339.35 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(1,3-benzodioxol-5-ylmethyl)-5-hydroxy-2-methylindole-3-carboxylate is sourced from PubChem (CID 1280881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).