2-[4-bromo-6-methyl-1-(oxan-2-yl)indazol-5-yl]acetaldehyde;1,4-dioxane

C19H25BrN2O4 — CID 171613555

IUPAC2-[4-bromo-6-methyl-1-(oxan-2-yl)indazol-5-yl]acetaldehyde;1,4-dioxane
SMILESC1COCCO1.Cc1cc2c(cnn2C2CCCCO2)c(Br)c1CC=O
InChIInChI=1S/C15H17BrN2O2.C4H8O2/c1-10-8-13-12(15(16)11(10)5-6-19)9-17-18(13)14-4-2-3-7-20-14;1-2-6-4-3-5-1/h6,8-9,14H,2-5,7H2,1H3;1-4H2
InChIKeyUVJIOBWNDPMQII-UHFFFAOYSA-N
MW425.32 g/mol
LogP3.58
Rot. Bonds3

About 2-[4-bromo-6-methyl-1-(oxan-2-yl)indazol-5-yl]acetaldehyde;1,4-dioxane

2-[4-bromo-6-methyl-1-(oxan-2-yl)indazol-5-yl]acetaldehyde;1,4-dioxane (PubChem CID 171613555) has the molecular formula C19H25BrN2O4 and a molecular weight of 425.32 g/mol. Its IUPAC name is 2-[4-bromo-6-methyl-1-(oxan-2-yl)indazol-5-yl]acetaldehyde;1,4-dioxane.

Molecular Properties

Compound Name2-[4-bromo-6-methyl-1-(oxan-2-yl)indazol-5-yl]acetaldehyde;1,4-dioxane
PubChem CID171613555
Molecular FormulaC19H25BrN2O4
Molecular Weight425.32 g/mol
Exact Mass424.10
IUPAC Name2-[4-bromo-6-methyl-1-(oxan-2-yl)indazol-5-yl]acetaldehyde;1,4-dioxane
SMILESC1COCCO1.Cc1cc2c(cnn2C2CCCCO2)c(Br)c1CC=O
InChIInChI=1S/C15H17BrN2O2.C4H8O2/c1-10-8-13-12(15(16)11(10)5-6-19)9-17-18(13)14-4-2-3-7-20-14;1-2-6-4-3-5-1/h6,8-9,14H,2-5,7H2,1H3;1-4H2
InChIKeyUVJIOBWNDPMQII-UHFFFAOYSA-N
XLogP3.58
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.32
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-5-methyl-1-(oxan-2-yl)indazole
CID 71307646
2-[4-bromo-6-methyl-1-(oxan-2-yl)indazol-5-yl]ethoxy-tert-butyl-dimethylsilane
CID 171613353
4-bromo-5-ethoxy-6-methyl-1-(oxan-2-yl)indazole;methanol
CID 171613304
[4-[4-bromo-6-methyl-1-(oxan-2-yl)indazol-5-yl]-3-methylbutyl] methanesulfonate
CID 171613594
3-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]propan-1-amine
CID 171613484
2-[(1R,2R)-2-[4-bromo-6-methyl-1-(oxan-2-yl)indazol-5-yl]cyclopropyl]ethanol
CID 171613608
4-bromo-5-methyl-1-(oxan-2-yl)-6-(trifluoromethyl)indazole
CID 178018729
2-[(1S,2S)-2-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]cyclopropyl]acetaldehyde
CID 177330332
3-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]propanoic acid
CID 171613449
4-bromo-1-(oxan-2-yl)pyrazolo[3,4-c]pyridine
CID 121228913
2-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]propan-1-ol
CID 177150139
1-[4-bromo-6-chloro-1-(oxan-2-yl)indazol-5-yl]cyclobutan-1-ol
CID 171567865

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-6-methyl-1-(oxan-2-yl)indazol-5-yl]acetaldehyde;1,4-dioxane?
The IUPAC name of 2-[4-bromo-6-methyl-1-(oxan-2-yl)indazol-5-yl]acetaldehyde;1,4-dioxane (CID 171613555) is 2-[4-bromo-6-methyl-1-(oxan-2-yl)indazol-5-yl]acetaldehyde;1,4-dioxane.
What is the SMILES notation for 2-[4-bromo-6-methyl-1-(oxan-2-yl)indazol-5-yl]acetaldehyde;1,4-dioxane?
The canonical SMILES for 2-[4-bromo-6-methyl-1-(oxan-2-yl)indazol-5-yl]acetaldehyde;1,4-dioxane is C1COCCO1.Cc1cc2c(cnn2C2CCCCO2)c(Br)c1CC=O.
What is the InChIKey of 2-[4-bromo-6-methyl-1-(oxan-2-yl)indazol-5-yl]acetaldehyde;1,4-dioxane?
The InChIKey is UVJIOBWNDPMQII-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O2.C4H8O2/c1-10-8-13-12(15(16)11(10)5-6-19)9-17-18(13)14-4-2-3-7-20-14;1-2-6-4-3-5-1/h6,8-9,14H,2-5,7H2,1H3;1-4H2.
What are the key properties of 2-[4-bromo-6-methyl-1-(oxan-2-yl)indazol-5-yl]acetaldehyde;1,4-dioxane?
2-[4-bromo-6-methyl-1-(oxan-2-yl)indazol-5-yl]acetaldehyde;1,4-dioxane has a molecular weight of 425.32 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-6-methyl-1-(oxan-2-yl)indazol-5-yl]acetaldehyde;1,4-dioxane is sourced from PubChem (CID 171613555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).