5-[(2-methyl-1H-indol-3-yl)methyl]-1H-pyrazole-4-carbaldehyde

C14H13N3O — CID 82388352

IUPAC5-[(2-methyl-1H-indol-3-yl)methyl]-1H-pyrazole-4-carbaldehyde
SMILESCc1[nH]c2ccccc2c1Cc1[nH]ncc1C=O
InChIInChI=1S/C14H13N3O/c1-9-12(6-14-10(8-18)7-15-17-14)11-4-2-3-5-13(11)16-9/h2-5,7-8,16H,6H2,1H3,(H,15,17)
InChIKeyJJONCZXUWPMEDC-UHFFFAOYSA-N
MW239.28 g/mol
LogP2.60
Rot. Bonds3

About 5-[(2-methyl-1H-indol-3-yl)methyl]-1H-pyrazole-4-carbaldehyde

5-[(2-methyl-1H-indol-3-yl)methyl]-1H-pyrazole-4-carbaldehyde (PubChem CID 82388352) has the molecular formula C14H13N3O and a molecular weight of 239.28 g/mol. Its IUPAC name is 5-[(2-methyl-1H-indol-3-yl)methyl]-1H-pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-[(2-methyl-1H-indol-3-yl)methyl]-1H-pyrazole-4-carbaldehyde
PubChem CID82388352
Molecular FormulaC14H13N3O
Molecular Weight239.28 g/mol
Exact Mass239.11
IUPAC Name5-[(2-methyl-1H-indol-3-yl)methyl]-1H-pyrazole-4-carbaldehyde
SMILESCc1[nH]c2ccccc2c1Cc1[nH]ncc1C=O
InChIInChI=1S/C14H13N3O/c1-9-12(6-14-10(8-18)7-15-17-14)11-4-2-3-5-13(11)16-9/h2-5,7-8,16H,6H2,1H3,(H,15,17)
InChIKeyJJONCZXUWPMEDC-UHFFFAOYSA-N
XLogP2.60
TPSA61.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.28
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

4-[(2-methyl-1H-indol-3-yl)methyl]phenol
CID 21239687
4-[(2-methyl-1H-indol-3-yl)methyl]benzohydrazide
CID 144880058
2-methyl-3-propyl-1H-quinolin-4-one
CID 826058
N-(4-ethyl-1H-pyrazol-5-yl)-2-(2-methyl-1H-indol-3-yl)acetamide
CID 115680666
3-ethyl-2-methyl-1H-indole;propane
CID 156727003
N-methyl-N'-[(2-methyl-1H-indol-3-yl)methyl]ethane-1,2-diamine
CID 115195851
5-[2-(3-methylphenyl)ethyl]-1H-pyrazole-4-carbaldehyde
CID 112709308
N'-methyl-4-(2-methyl-1H-indol-3-yl)butanehydrazide
CID 116846510
3-(3-chloropropyl)-2-methyl-1H-indole
CID 13022442
2-benzyl-3-ethyl-1H-indole
CID 13115106
bis(2-(2-methyl-1H-indol-3-yl)ethanamine);hydrochloride
CID 169440945
1-methyl-3-[(2-methyl-1H-indol-3-yl)methyl]urea
CID 115169132

Frequently Asked Questions

What is the IUPAC name of 5-[(2-methyl-1H-indol-3-yl)methyl]-1H-pyrazole-4-carbaldehyde?
The IUPAC name of 5-[(2-methyl-1H-indol-3-yl)methyl]-1H-pyrazole-4-carbaldehyde (CID 82388352) is 5-[(2-methyl-1H-indol-3-yl)methyl]-1H-pyrazole-4-carbaldehyde.
What is the SMILES notation for 5-[(2-methyl-1H-indol-3-yl)methyl]-1H-pyrazole-4-carbaldehyde?
The canonical SMILES for 5-[(2-methyl-1H-indol-3-yl)methyl]-1H-pyrazole-4-carbaldehyde is Cc1[nH]c2ccccc2c1Cc1[nH]ncc1C=O.
What is the InChIKey of 5-[(2-methyl-1H-indol-3-yl)methyl]-1H-pyrazole-4-carbaldehyde?
The InChIKey is JJONCZXUWPMEDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O/c1-9-12(6-14-10(8-18)7-15-17-14)11-4-2-3-5-13(11)16-9/h2-5,7-8,16H,6H2,1H3,(H,15,17).
What are the key properties of 5-[(2-methyl-1H-indol-3-yl)methyl]-1H-pyrazole-4-carbaldehyde?
5-[(2-methyl-1H-indol-3-yl)methyl]-1H-pyrazole-4-carbaldehyde has a molecular weight of 239.28 g/mol, XLogP of 2.60, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-methyl-1H-indol-3-yl)methyl]-1H-pyrazole-4-carbaldehyde is sourced from PubChem (CID 82388352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).