methyl 5-ethoxy-6-hydroxy-1H-indole-2-carboxylate

C12H13NO4 — CID 168814856

IUPACmethyl 5-ethoxy-6-hydroxy-1H-indole-2-carboxylate
SMILESCCOc1cc2cc(C(=O)OC)[nH]c2cc1O
InChIInChI=1S/C12H13NO4/c1-3-17-11-5-7-4-9(12(15)16-2)13-8(7)6-10(11)14/h4-6,13-14H,3H2,1-2H3
InChIKeyBTQPXCDUHNTFGN-UHFFFAOYSA-N
MW235.24 g/mol
LogP2.06
Rot. Bonds3

About methyl 5-ethoxy-6-hydroxy-1H-indole-2-carboxylate

methyl 5-ethoxy-6-hydroxy-1H-indole-2-carboxylate (PubChem CID 168814856) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is methyl 5-ethoxy-6-hydroxy-1H-indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-ethoxy-6-hydroxy-1H-indole-2-carboxylate
PubChem CID168814856
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Namemethyl 5-ethoxy-6-hydroxy-1H-indole-2-carboxylate
SMILESCCOc1cc2cc(C(=O)OC)[nH]c2cc1O
InChIInChI=1S/C12H13NO4/c1-3-17-11-5-7-4-9(12(15)16-2)13-8(7)6-10(11)14/h4-6,13-14H,3H2,1-2H3
InChIKeyBTQPXCDUHNTFGN-UHFFFAOYSA-N
XLogP2.06
TPSA71.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-ethoxy-6-hydroxy-1H-indole-2-carboxylate?
The IUPAC name of methyl 5-ethoxy-6-hydroxy-1H-indole-2-carboxylate (CID 168814856) is methyl 5-ethoxy-6-hydroxy-1H-indole-2-carboxylate.
What is the SMILES notation for methyl 5-ethoxy-6-hydroxy-1H-indole-2-carboxylate?
The canonical SMILES for methyl 5-ethoxy-6-hydroxy-1H-indole-2-carboxylate is CCOc1cc2cc(C(=O)OC)[nH]c2cc1O.
What is the InChIKey of methyl 5-ethoxy-6-hydroxy-1H-indole-2-carboxylate?
The InChIKey is BTQPXCDUHNTFGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c1-3-17-11-5-7-4-9(12(15)16-2)13-8(7)6-10(11)14/h4-6,13-14H,3H2,1-2H3.
What are the key properties of methyl 5-ethoxy-6-hydroxy-1H-indole-2-carboxylate?
methyl 5-ethoxy-6-hydroxy-1H-indole-2-carboxylate has a molecular weight of 235.24 g/mol, XLogP of 2.06, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-ethoxy-6-hydroxy-1H-indole-2-carboxylate is sourced from PubChem (CID 168814856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).