1-[(3-ethylimidazol-4-yl)methyl]indole-4-carbaldehyde

C15H15N3O — CID 66153191

IUPAC1-[(3-ethylimidazol-4-yl)methyl]indole-4-carbaldehyde
SMILESCCn1cncc1Cn1ccc2c(C=O)cccc21
InChIInChI=1S/C15H15N3O/c1-2-17-11-16-8-13(17)9-18-7-6-14-12(10-19)4-3-5-15(14)18/h3-8,10-11H,2,9H2,1H3
InChIKeyLLLNYEJYFAVBMW-UHFFFAOYSA-N
MW253.31 g/mol
LogP2.72
Rot. Bonds4

About 1-[(3-ethylimidazol-4-yl)methyl]indole-4-carbaldehyde

1-[(3-ethylimidazol-4-yl)methyl]indole-4-carbaldehyde (PubChem CID 66153191) has the molecular formula C15H15N3O and a molecular weight of 253.31 g/mol. Its IUPAC name is 1-[(3-ethylimidazol-4-yl)methyl]indole-4-carbaldehyde.

Molecular Properties

Compound Name1-[(3-ethylimidazol-4-yl)methyl]indole-4-carbaldehyde
PubChem CID66153191
Molecular FormulaC15H15N3O
Molecular Weight253.31 g/mol
Exact Mass253.12
IUPAC Name1-[(3-ethylimidazol-4-yl)methyl]indole-4-carbaldehyde
SMILESCCn1cncc1Cn1ccc2c(C=O)cccc21
InChIInChI=1S/C15H15N3O/c1-2-17-11-16-8-13(17)9-18-7-6-14-12(10-19)4-3-5-15(14)18/h3-8,10-11H,2,9H2,1H3
InChIKeyLLLNYEJYFAVBMW-UHFFFAOYSA-N
XLogP2.72
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.31
LogP ≤ 52.72
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 1-[(3-ethylimidazol-4-yl)methyl]indole-4-carbaldehyde?
The IUPAC name of 1-[(3-ethylimidazol-4-yl)methyl]indole-4-carbaldehyde (CID 66153191) is 1-[(3-ethylimidazol-4-yl)methyl]indole-4-carbaldehyde.
What is the SMILES notation for 1-[(3-ethylimidazol-4-yl)methyl]indole-4-carbaldehyde?
The canonical SMILES for 1-[(3-ethylimidazol-4-yl)methyl]indole-4-carbaldehyde is CCn1cncc1Cn1ccc2c(C=O)cccc21.
What is the InChIKey of 1-[(3-ethylimidazol-4-yl)methyl]indole-4-carbaldehyde?
The InChIKey is LLLNYEJYFAVBMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O/c1-2-17-11-16-8-13(17)9-18-7-6-14-12(10-19)4-3-5-15(14)18/h3-8,10-11H,2,9H2,1H3.
What are the key properties of 1-[(3-ethylimidazol-4-yl)methyl]indole-4-carbaldehyde?
1-[(3-ethylimidazol-4-yl)methyl]indole-4-carbaldehyde has a molecular weight of 253.31 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-ethylimidazol-4-yl)methyl]indole-4-carbaldehyde is sourced from PubChem (CID 66153191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).