2-hydroxy-3-(5-methoxyindol-1-yl)propanal

C12H13NO3 — CID 145175310

IUPAC2-hydroxy-3-(5-methoxyindol-1-yl)propanal
SMILESCOc1ccc2c(ccn2CC(O)C=O)c1
InChIInChI=1S/C12H13NO3/c1-16-11-2-3-12-9(6-11)4-5-13(12)7-10(15)8-14/h2-6,8,10,15H,7H2,1H3
InChIKeyMBAZPEGGDQYUCP-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.21
Rot. Bonds4

About 2-hydroxy-3-(5-methoxyindol-1-yl)propanal

2-hydroxy-3-(5-methoxyindol-1-yl)propanal (PubChem CID 145175310) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is 2-hydroxy-3-(5-methoxyindol-1-yl)propanal.

Molecular Properties

Compound Name2-hydroxy-3-(5-methoxyindol-1-yl)propanal
PubChem CID145175310
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name2-hydroxy-3-(5-methoxyindol-1-yl)propanal
SMILESCOc1ccc2c(ccn2CC(O)C=O)c1
InChIInChI=1S/C12H13NO3/c1-16-11-2-3-12-9(6-11)4-5-13(12)7-10(15)8-14/h2-6,8,10,15H,7H2,1H3
InChIKeyMBAZPEGGDQYUCP-UHFFFAOYSA-N
XLogP1.21
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.21
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-hydroxy-3-(5-methoxyindol-1-yl)propanal?
The IUPAC name of 2-hydroxy-3-(5-methoxyindol-1-yl)propanal (CID 145175310) is 2-hydroxy-3-(5-methoxyindol-1-yl)propanal.
What is the SMILES notation for 2-hydroxy-3-(5-methoxyindol-1-yl)propanal?
The canonical SMILES for 2-hydroxy-3-(5-methoxyindol-1-yl)propanal is COc1ccc2c(ccn2CC(O)C=O)c1.
What is the InChIKey of 2-hydroxy-3-(5-methoxyindol-1-yl)propanal?
The InChIKey is MBAZPEGGDQYUCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-16-11-2-3-12-9(6-11)4-5-13(12)7-10(15)8-14/h2-6,8,10,15H,7H2,1H3.
What are the key properties of 2-hydroxy-3-(5-methoxyindol-1-yl)propanal?
2-hydroxy-3-(5-methoxyindol-1-yl)propanal has a molecular weight of 219.24 g/mol, XLogP of 1.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-(5-methoxyindol-1-yl)propanal is sourced from PubChem (CID 145175310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).