2-[1-[(4-methoxyphenyl)methyl]-4-methylindazol-3-yl]acetaldehyde

C18H18N2O2 — CID 89115363

IUPAC2-[1-[(4-methoxyphenyl)methyl]-4-methylindazol-3-yl]acetaldehyde
SMILESCOc1ccc(Cn2nc(CC=O)c3c(C)cccc32)cc1
InChIInChI=1S/C18H18N2O2/c1-13-4-3-5-17-18(13)16(10-11-21)19-20(17)12-14-6-8-15(22-2)9-7-14/h3-9,11H,10,12H2,1-2H3
InChIKeyKBPAENBQUHHRAT-UHFFFAOYSA-N
MW294.35 g/mol
LogP3.14
Rot. Bonds5

About 2-[1-[(4-methoxyphenyl)methyl]-4-methylindazol-3-yl]acetaldehyde

2-[1-[(4-methoxyphenyl)methyl]-4-methylindazol-3-yl]acetaldehyde (PubChem CID 89115363) has the molecular formula C18H18N2O2 and a molecular weight of 294.35 g/mol. Its IUPAC name is 2-[1-[(4-methoxyphenyl)methyl]-4-methylindazol-3-yl]acetaldehyde.

Molecular Properties

Compound Name2-[1-[(4-methoxyphenyl)methyl]-4-methylindazol-3-yl]acetaldehyde
PubChem CID89115363
Molecular FormulaC18H18N2O2
Molecular Weight294.35 g/mol
Exact Mass294.14
IUPAC Name2-[1-[(4-methoxyphenyl)methyl]-4-methylindazol-3-yl]acetaldehyde
SMILESCOc1ccc(Cn2nc(CC=O)c3c(C)cccc32)cc1
InChIInChI=1S/C18H18N2O2/c1-13-4-3-5-17-18(13)16(10-11-21)19-20(17)12-14-6-8-15(22-2)9-7-14/h3-9,11H,10,12H2,1-2H3
InChIKeyKBPAENBQUHHRAT-UHFFFAOYSA-N
XLogP3.14
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.14
H-Bond Donors ≤ 50
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-[1-[(4-methoxyphenyl)methyl]-4-methylindazol-3-yl]acetaldehyde?
The IUPAC name of 2-[1-[(4-methoxyphenyl)methyl]-4-methylindazol-3-yl]acetaldehyde (CID 89115363) is 2-[1-[(4-methoxyphenyl)methyl]-4-methylindazol-3-yl]acetaldehyde.
What is the SMILES notation for 2-[1-[(4-methoxyphenyl)methyl]-4-methylindazol-3-yl]acetaldehyde?
The canonical SMILES for 2-[1-[(4-methoxyphenyl)methyl]-4-methylindazol-3-yl]acetaldehyde is COc1ccc(Cn2nc(CC=O)c3c(C)cccc32)cc1.
What is the InChIKey of 2-[1-[(4-methoxyphenyl)methyl]-4-methylindazol-3-yl]acetaldehyde?
The InChIKey is KBPAENBQUHHRAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2/c1-13-4-3-5-17-18(13)16(10-11-21)19-20(17)12-14-6-8-15(22-2)9-7-14/h3-9,11H,10,12H2,1-2H3.
What are the key properties of 2-[1-[(4-methoxyphenyl)methyl]-4-methylindazol-3-yl]acetaldehyde?
2-[1-[(4-methoxyphenyl)methyl]-4-methylindazol-3-yl]acetaldehyde has a molecular weight of 294.35 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-methoxyphenyl)methyl]-4-methylindazol-3-yl]acetaldehyde is sourced from PubChem (CID 89115363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).