ethyl 3-(hydroxymethyl)-3-methyl-2H-indole-1-carboxylate

C13H17NO3 — CID 25108443

IUPACethyl 3-(hydroxymethyl)-3-methyl-2H-indole-1-carboxylate
SMILESCCOC(=O)N1CC(C)(CO)c2ccccc21
InChIInChI=1S/C13H17NO3/c1-3-17-12(16)14-8-13(2,9-15)10-6-4-5-7-11(10)14/h4-7,15H,3,8-9H2,1-2H3
InChIKeyGRMWQKREJSKSSM-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.91
Rot. Bonds2

About ethyl 3-(hydroxymethyl)-3-methyl-2H-indole-1-carboxylate

ethyl 3-(hydroxymethyl)-3-methyl-2H-indole-1-carboxylate (PubChem CID 25108443) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is ethyl 3-(hydroxymethyl)-3-methyl-2H-indole-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-(hydroxymethyl)-3-methyl-2H-indole-1-carboxylate
PubChem CID25108443
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Nameethyl 3-(hydroxymethyl)-3-methyl-2H-indole-1-carboxylate
SMILESCCOC(=O)N1CC(C)(CO)c2ccccc21
InChIInChI=1S/C13H17NO3/c1-3-17-12(16)14-8-13(2,9-15)10-6-4-5-7-11(10)14/h4-7,15H,3,8-9H2,1-2H3
InChIKeyGRMWQKREJSKSSM-UHFFFAOYSA-N
XLogP1.91
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(hydroxymethyl)-3-methyl-2H-indole-1-carboxylate?
The IUPAC name of ethyl 3-(hydroxymethyl)-3-methyl-2H-indole-1-carboxylate (CID 25108443) is ethyl 3-(hydroxymethyl)-3-methyl-2H-indole-1-carboxylate.
What is the SMILES notation for ethyl 3-(hydroxymethyl)-3-methyl-2H-indole-1-carboxylate?
The canonical SMILES for ethyl 3-(hydroxymethyl)-3-methyl-2H-indole-1-carboxylate is CCOC(=O)N1CC(C)(CO)c2ccccc21.
What is the InChIKey of ethyl 3-(hydroxymethyl)-3-methyl-2H-indole-1-carboxylate?
The InChIKey is GRMWQKREJSKSSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-3-17-12(16)14-8-13(2,9-15)10-6-4-5-7-11(10)14/h4-7,15H,3,8-9H2,1-2H3.
What are the key properties of ethyl 3-(hydroxymethyl)-3-methyl-2H-indole-1-carboxylate?
ethyl 3-(hydroxymethyl)-3-methyl-2H-indole-1-carboxylate has a molecular weight of 235.28 g/mol, XLogP of 1.91, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(hydroxymethyl)-3-methyl-2H-indole-1-carboxylate is sourced from PubChem (CID 25108443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).