[2-(hydroxymethyl)-5-methoxy-1H-indol-3-yl] acetate

C12H13NO4 — CID 70622669

IUPAC[2-(hydroxymethyl)-5-methoxy-1H-indol-3-yl] acetate
SMILESCOc1ccc2[nH]c(CO)c(OC(C)=O)c2c1
InChIInChI=1S/C12H13NO4/c1-7(15)17-12-9-5-8(16-2)3-4-10(9)13-11(12)6-14/h3-5,13-14H,6H2,1-2H3
InChIKeyRYWBTIZKBFECJP-UHFFFAOYSA-N
MW235.24 g/mol
LogP1.59
Rot. Bonds3

About [2-(hydroxymethyl)-5-methoxy-1H-indol-3-yl] acetate

[2-(hydroxymethyl)-5-methoxy-1H-indol-3-yl] acetate (PubChem CID 70622669) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is [2-(hydroxymethyl)-5-methoxy-1H-indol-3-yl] acetate.

Molecular Properties

Compound Name[2-(hydroxymethyl)-5-methoxy-1H-indol-3-yl] acetate
PubChem CID70622669
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name[2-(hydroxymethyl)-5-methoxy-1H-indol-3-yl] acetate
SMILESCOc1ccc2[nH]c(CO)c(OC(C)=O)c2c1
InChIInChI=1S/C12H13NO4/c1-7(15)17-12-9-5-8(16-2)3-4-10(9)13-11(12)6-14/h3-5,13-14H,6H2,1-2H3
InChIKeyRYWBTIZKBFECJP-UHFFFAOYSA-N
XLogP1.59
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 ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(hydroxymethyl)-5-methoxy-1H-indole-3-carbaldehyde
CID 118108331
(3-bromo-5-methoxy-1H-indol-2-yl)methanol
CID 115047680
1-(5-methoxy-2-methyl-1H-indol-3-yl)ethanone
CID 604823
3-(5-methoxy-3-methyl-1H-indol-2-yl)propan-1-ol
CID 170857438
3-acetyl-6-methoxy-2-methyl-1H-quinolin-4-one
CID 139937848
5-methoxy-2-methyl-1H-indole-3-carboxylate
CID 6919949
3-(5-methoxy-3-methyl-1H-indol-2-yl)-2-methylpropanoic acid
CID 84632755
[5-ethyl-2-(3-oxopropyl)-1H-indol-3-yl] acetate
CID 174448992
2-ethyl-5-methoxy-1H-indole-3-carbonitrile
CID 84669470
6-methoxy-9H-carbazol-3-ol
CID 142959347
[4-[[(5-methoxy-1H-indol-2-yl)methylamino]methyl]-2,6-dimethylphenyl] acetate
CID 50970975
N-[2-(5-methoxy-2-pentyl-1H-indol-3-yl)ethyl]acetamide
CID 68726769

Frequently Asked Questions

What is the IUPAC name of [2-(hydroxymethyl)-5-methoxy-1H-indol-3-yl] acetate?
The IUPAC name of [2-(hydroxymethyl)-5-methoxy-1H-indol-3-yl] acetate (CID 70622669) is [2-(hydroxymethyl)-5-methoxy-1H-indol-3-yl] acetate.
What is the SMILES notation for [2-(hydroxymethyl)-5-methoxy-1H-indol-3-yl] acetate?
The canonical SMILES for [2-(hydroxymethyl)-5-methoxy-1H-indol-3-yl] acetate is COc1ccc2[nH]c(CO)c(OC(C)=O)c2c1.
What is the InChIKey of [2-(hydroxymethyl)-5-methoxy-1H-indol-3-yl] acetate?
The InChIKey is RYWBTIZKBFECJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c1-7(15)17-12-9-5-8(16-2)3-4-10(9)13-11(12)6-14/h3-5,13-14H,6H2,1-2H3.
What are the key properties of [2-(hydroxymethyl)-5-methoxy-1H-indol-3-yl] acetate?
[2-(hydroxymethyl)-5-methoxy-1H-indol-3-yl] acetate has a molecular weight of 235.24 g/mol, XLogP of 1.59, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(hydroxymethyl)-5-methoxy-1H-indol-3-yl] acetate is sourced from PubChem (CID 70622669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).