5-fluoro-3-(2-methylpyrazol-3-yl)-1-(oxan-4-yl)indole-6-carbaldehyde

C18H18FN3O2 — CID 162359227

IUPAC5-fluoro-3-(2-methylpyrazol-3-yl)-1-(oxan-4-yl)indole-6-carbaldehyde
SMILESCn1nccc1-c1cn(C2CCOCC2)c2cc(C=O)c(F)cc12
InChIInChI=1S/C18H18FN3O2/c1-21-17(2-5-20-21)15-10-22(13-3-6-24-7-4-13)18-8-12(11-23)16(19)9-14(15)18/h2,5,8-11,13H,3-4,6-7H2,1H3
InChIKeySWUZAWKEHZESMG-UHFFFAOYSA-N
MW327.36 g/mol
LogP3.34
Rot. Bonds3

About 5-fluoro-3-(2-methylpyrazol-3-yl)-1-(oxan-4-yl)indole-6-carbaldehyde

5-fluoro-3-(2-methylpyrazol-3-yl)-1-(oxan-4-yl)indole-6-carbaldehyde (PubChem CID 162359227) has the molecular formula C18H18FN3O2 and a molecular weight of 327.36 g/mol. Its IUPAC name is 5-fluoro-3-(2-methylpyrazol-3-yl)-1-(oxan-4-yl)indole-6-carbaldehyde.

Molecular Properties

Compound Name5-fluoro-3-(2-methylpyrazol-3-yl)-1-(oxan-4-yl)indole-6-carbaldehyde
PubChem CID162359227
Molecular FormulaC18H18FN3O2
Molecular Weight327.36 g/mol
Exact Mass327.14
IUPAC Name5-fluoro-3-(2-methylpyrazol-3-yl)-1-(oxan-4-yl)indole-6-carbaldehyde
SMILESCn1nccc1-c1cn(C2CCOCC2)c2cc(C=O)c(F)cc12
InChIInChI=1S/C18H18FN3O2/c1-21-17(2-5-20-21)15-10-22(13-3-6-24-7-4-13)18-8-12(11-23)16(19)9-14(15)18/h2,5,8-11,13H,3-4,6-7H2,1H3
InChIKeySWUZAWKEHZESMG-UHFFFAOYSA-N
XLogP3.34
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-(2-methylpyrazol-3-yl)-1-(oxan-4-yl)indole-6-carbaldehyde?
The IUPAC name of 5-fluoro-3-(2-methylpyrazol-3-yl)-1-(oxan-4-yl)indole-6-carbaldehyde (CID 162359227) is 5-fluoro-3-(2-methylpyrazol-3-yl)-1-(oxan-4-yl)indole-6-carbaldehyde.
What is the SMILES notation for 5-fluoro-3-(2-methylpyrazol-3-yl)-1-(oxan-4-yl)indole-6-carbaldehyde?
The canonical SMILES for 5-fluoro-3-(2-methylpyrazol-3-yl)-1-(oxan-4-yl)indole-6-carbaldehyde is Cn1nccc1-c1cn(C2CCOCC2)c2cc(C=O)c(F)cc12.
What is the InChIKey of 5-fluoro-3-(2-methylpyrazol-3-yl)-1-(oxan-4-yl)indole-6-carbaldehyde?
The InChIKey is SWUZAWKEHZESMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O2/c1-21-17(2-5-20-21)15-10-22(13-3-6-24-7-4-13)18-8-12(11-23)16(19)9-14(15)18/h2,5,8-11,13H,3-4,6-7H2,1H3.
What are the key properties of 5-fluoro-3-(2-methylpyrazol-3-yl)-1-(oxan-4-yl)indole-6-carbaldehyde?
5-fluoro-3-(2-methylpyrazol-3-yl)-1-(oxan-4-yl)indole-6-carbaldehyde has a molecular weight of 327.36 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-(2-methylpyrazol-3-yl)-1-(oxan-4-yl)indole-6-carbaldehyde is sourced from PubChem (CID 162359227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).