2-(2-hydroxyacetyl)-1-methylindole-5-carbaldehyde

C12H11NO3 — CID 82614269

IUPAC2-(2-hydroxyacetyl)-1-methylindole-5-carbaldehyde
SMILESCn1c(C(=O)CO)cc2cc(C=O)ccc21
InChIInChI=1S/C12H11NO3/c1-13-10-3-2-8(6-14)4-9(10)5-11(13)12(16)7-15/h2-6,15H,7H2,1H3
InChIKeyISXBTGRTRQHTAF-UHFFFAOYSA-N
MW217.22 g/mol
LogP1.17
Rot. Bonds3

About 2-(2-hydroxyacetyl)-1-methylindole-5-carbaldehyde

2-(2-hydroxyacetyl)-1-methylindole-5-carbaldehyde (PubChem CID 82614269) has the molecular formula C12H11NO3 and a molecular weight of 217.22 g/mol. Its IUPAC name is 2-(2-hydroxyacetyl)-1-methylindole-5-carbaldehyde.

Molecular Properties

Compound Name2-(2-hydroxyacetyl)-1-methylindole-5-carbaldehyde
PubChem CID82614269
Molecular FormulaC12H11NO3
Molecular Weight217.22 g/mol
Exact Mass217.07
IUPAC Name2-(2-hydroxyacetyl)-1-methylindole-5-carbaldehyde
SMILESCn1c(C(=O)CO)cc2cc(C=O)ccc21
InChIInChI=1S/C12H11NO3/c1-13-10-3-2-8(6-14)4-9(10)5-11(13)12(16)7-15/h2-6,15H,7H2,1H3
InChIKeyISXBTGRTRQHTAF-UHFFFAOYSA-N
XLogP1.17
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyacetyl)-1-methylindole-5-carbaldehyde?
The IUPAC name of 2-(2-hydroxyacetyl)-1-methylindole-5-carbaldehyde (CID 82614269) is 2-(2-hydroxyacetyl)-1-methylindole-5-carbaldehyde.
What is the SMILES notation for 2-(2-hydroxyacetyl)-1-methylindole-5-carbaldehyde?
The canonical SMILES for 2-(2-hydroxyacetyl)-1-methylindole-5-carbaldehyde is Cn1c(C(=O)CO)cc2cc(C=O)ccc21.
What is the InChIKey of 2-(2-hydroxyacetyl)-1-methylindole-5-carbaldehyde?
The InChIKey is ISXBTGRTRQHTAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3/c1-13-10-3-2-8(6-14)4-9(10)5-11(13)12(16)7-15/h2-6,15H,7H2,1H3.
What are the key properties of 2-(2-hydroxyacetyl)-1-methylindole-5-carbaldehyde?
2-(2-hydroxyacetyl)-1-methylindole-5-carbaldehyde has a molecular weight of 217.22 g/mol, XLogP of 1.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyacetyl)-1-methylindole-5-carbaldehyde is sourced from PubChem (CID 82614269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).