5-(2-methoxyethoxy)-1-(oxan-2-yl)indazole-3-carbaldehyde

C16H20N2O4 — CID 90461100

IUPAC5-(2-methoxyethoxy)-1-(oxan-2-yl)indazole-3-carbaldehyde
SMILESCOCCOc1ccc2c(c1)c(C=O)nn2C1CCCCO1
InChIInChI=1S/C16H20N2O4/c1-20-8-9-21-12-5-6-15-13(10-12)14(11-19)17-18(15)16-4-2-3-7-22-16/h5-6,10-11,16H,2-4,7-9H2,1H3
InChIKeyPLNVVLHGWZMEHY-UHFFFAOYSA-N
MW304.35 g/mol
LogP2.57
Rot. Bonds6

About 5-(2-methoxyethoxy)-1-(oxan-2-yl)indazole-3-carbaldehyde

5-(2-methoxyethoxy)-1-(oxan-2-yl)indazole-3-carbaldehyde (PubChem CID 90461100) has the molecular formula C16H20N2O4 and a molecular weight of 304.35 g/mol. Its IUPAC name is 5-(2-methoxyethoxy)-1-(oxan-2-yl)indazole-3-carbaldehyde.

Molecular Properties

Compound Name5-(2-methoxyethoxy)-1-(oxan-2-yl)indazole-3-carbaldehyde
PubChem CID90461100
Molecular FormulaC16H20N2O4
Molecular Weight304.35 g/mol
Exact Mass304.14
IUPAC Name5-(2-methoxyethoxy)-1-(oxan-2-yl)indazole-3-carbaldehyde
SMILESCOCCOc1ccc2c(c1)c(C=O)nn2C1CCCCO1
InChIInChI=1S/C16H20N2O4/c1-20-8-9-21-12-5-6-15-13(10-12)14(11-19)17-18(15)16-4-2-3-7-22-16/h5-6,10-11,16H,2-4,7-9H2,1H3
InChIKeyPLNVVLHGWZMEHY-UHFFFAOYSA-N
XLogP2.57
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 5-(2-methoxyethoxy)-1-(oxan-2-yl)indazole-3-carbaldehyde?
The IUPAC name of 5-(2-methoxyethoxy)-1-(oxan-2-yl)indazole-3-carbaldehyde (CID 90461100) is 5-(2-methoxyethoxy)-1-(oxan-2-yl)indazole-3-carbaldehyde.
What is the SMILES notation for 5-(2-methoxyethoxy)-1-(oxan-2-yl)indazole-3-carbaldehyde?
The canonical SMILES for 5-(2-methoxyethoxy)-1-(oxan-2-yl)indazole-3-carbaldehyde is COCCOc1ccc2c(c1)c(C=O)nn2C1CCCCO1.
What is the InChIKey of 5-(2-methoxyethoxy)-1-(oxan-2-yl)indazole-3-carbaldehyde?
The InChIKey is PLNVVLHGWZMEHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4/c1-20-8-9-21-12-5-6-15-13(10-12)14(11-19)17-18(15)16-4-2-3-7-22-16/h5-6,10-11,16H,2-4,7-9H2,1H3.
What are the key properties of 5-(2-methoxyethoxy)-1-(oxan-2-yl)indazole-3-carbaldehyde?
5-(2-methoxyethoxy)-1-(oxan-2-yl)indazole-3-carbaldehyde has a molecular weight of 304.35 g/mol, XLogP of 2.57, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methoxyethoxy)-1-(oxan-2-yl)indazole-3-carbaldehyde is sourced from PubChem (CID 90461100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).