1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]indole-5-carbaldehyde

C15H16N4O — CID 102910715

IUPAC1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]indole-5-carbaldehyde
SMILESCC(C)n1ncnc1Cn1ccc2cc(C=O)ccc21
InChIInChI=1S/C15H16N4O/c1-11(2)19-15(16-10-17-19)8-18-6-5-13-7-12(9-20)3-4-14(13)18/h3-7,9-11H,8H2,1-2H3
InChIKeyPQQMLNWDHSBPLG-UHFFFAOYSA-N
MW268.32 g/mol
LogP2.67
Rot. Bonds4

About 1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]indole-5-carbaldehyde

1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]indole-5-carbaldehyde (PubChem CID 102910715) has the molecular formula C15H16N4O and a molecular weight of 268.32 g/mol. Its IUPAC name is 1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]indole-5-carbaldehyde.

Molecular Properties

Compound Name1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]indole-5-carbaldehyde
PubChem CID102910715
Molecular FormulaC15H16N4O
Molecular Weight268.32 g/mol
Exact Mass268.13
IUPAC Name1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]indole-5-carbaldehyde
SMILESCC(C)n1ncnc1Cn1ccc2cc(C=O)ccc21
InChIInChI=1S/C15H16N4O/c1-11(2)19-15(16-10-17-19)8-18-6-5-13-7-12(9-20)3-4-14(13)18/h3-7,9-11H,8H2,1-2H3
InChIKeyPQQMLNWDHSBPLG-UHFFFAOYSA-N
XLogP2.67
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]indole
CID 116623044
1-[(4-ethylphenyl)methyl]indole-5-carbaldehyde
CID 102910740
1-(2-methylbutyl)indole-5-carbaldehyde
CID 102910471
1-(1,3-thiazol-5-ylmethyl)indole-5-carbaldehyde
CID 102910657
1-[(4-chlorophenyl)methyl]indole-5-carbaldehyde
CID 17221163
1-[(2,6-dichlorophenyl)methyl]indole-5-carbaldehyde
CID 102910670
1-[(4-chloro-2-fluorophenyl)methyl]indole-5-carbaldehyde
CID 102910413
1-[(2-fluoro-4-methoxyphenyl)methyl]indole-5-carbaldehyde
CID 102910663
1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]indole-6-carbaldehyde
CID 102911290
3-bromo-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyridin-2-one
CID 114761244
3-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrimidin-4-one
CID 116622801
methyl 2-(5-formylindol-1-yl)acetate
CID 102910523

Frequently Asked Questions

What is the IUPAC name of 1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]indole-5-carbaldehyde?
The IUPAC name of 1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]indole-5-carbaldehyde (CID 102910715) is 1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]indole-5-carbaldehyde.
What is the SMILES notation for 1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]indole-5-carbaldehyde?
The canonical SMILES for 1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]indole-5-carbaldehyde is CC(C)n1ncnc1Cn1ccc2cc(C=O)ccc21.
What is the InChIKey of 1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]indole-5-carbaldehyde?
The InChIKey is PQQMLNWDHSBPLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O/c1-11(2)19-15(16-10-17-19)8-18-6-5-13-7-12(9-20)3-4-14(13)18/h3-7,9-11H,8H2,1-2H3.
What are the key properties of 1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]indole-5-carbaldehyde?
1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]indole-5-carbaldehyde has a molecular weight of 268.32 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]indole-5-carbaldehyde is sourced from PubChem (CID 102910715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).