1-[3-(2-methoxyphenoxy)propyl]-2-methylindole-3-carbaldehyde

C20H21NO3 — CID 2197795

IUPAC1-[3-(2-methoxyphenoxy)propyl]-2-methylindole-3-carbaldehyde
SMILESCOc1ccccc1OCCCn1c(C)c(C=O)c2ccccc21
InChIInChI=1S/C20H21NO3/c1-15-17(14-22)16-8-3-4-9-18(16)21(15)12-7-13-24-20-11-6-5-10-19(20)23-2/h3-6,8-11,14H,7,12-13H2,1-2H3
InChIKeyKLYGGICTPJGYNE-UHFFFAOYSA-N
MW323.39 g/mol
LogP4.24
Rot. Bonds7

About 1-[3-(2-methoxyphenoxy)propyl]-2-methylindole-3-carbaldehyde

1-[3-(2-methoxyphenoxy)propyl]-2-methylindole-3-carbaldehyde (PubChem CID 2197795) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is 1-[3-(2-methoxyphenoxy)propyl]-2-methylindole-3-carbaldehyde.

Molecular Properties

Compound Name1-[3-(2-methoxyphenoxy)propyl]-2-methylindole-3-carbaldehyde
PubChem CID2197795
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Name1-[3-(2-methoxyphenoxy)propyl]-2-methylindole-3-carbaldehyde
SMILESCOc1ccccc1OCCCn1c(C)c(C=O)c2ccccc21
InChIInChI=1S/C20H21NO3/c1-15-17(14-22)16-8-3-4-9-18(16)21(15)12-7-13-24-20-11-6-5-10-19(20)23-2/h3-6,8-11,14H,7,12-13H2,1-2H3
InChIKeyKLYGGICTPJGYNE-UHFFFAOYSA-N
XLogP4.24
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-methoxyphenoxy)propyl]-2-methylindole-3-carbaldehyde?
The IUPAC name of 1-[3-(2-methoxyphenoxy)propyl]-2-methylindole-3-carbaldehyde (CID 2197795) is 1-[3-(2-methoxyphenoxy)propyl]-2-methylindole-3-carbaldehyde.
What is the SMILES notation for 1-[3-(2-methoxyphenoxy)propyl]-2-methylindole-3-carbaldehyde?
The canonical SMILES for 1-[3-(2-methoxyphenoxy)propyl]-2-methylindole-3-carbaldehyde is COc1ccccc1OCCCn1c(C)c(C=O)c2ccccc21.
What is the InChIKey of 1-[3-(2-methoxyphenoxy)propyl]-2-methylindole-3-carbaldehyde?
The InChIKey is KLYGGICTPJGYNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3/c1-15-17(14-22)16-8-3-4-9-18(16)21(15)12-7-13-24-20-11-6-5-10-19(20)23-2/h3-6,8-11,14H,7,12-13H2,1-2H3.
What are the key properties of 1-[3-(2-methoxyphenoxy)propyl]-2-methylindole-3-carbaldehyde?
1-[3-(2-methoxyphenoxy)propyl]-2-methylindole-3-carbaldehyde has a molecular weight of 323.39 g/mol, XLogP of 4.24, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-methoxyphenoxy)propyl]-2-methylindole-3-carbaldehyde is sourced from PubChem (CID 2197795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).