1-(3-methylbutanoyl)indole-3-carbaldehyde

C14H15NO2 — CID 82115500

IUPAC1-(3-methylbutanoyl)indole-3-carbaldehyde
SMILESCC(C)CC(=O)n1cc(C=O)c2ccccc21
InChIInChI=1S/C14H15NO2/c1-10(2)7-14(17)15-8-11(9-16)12-5-3-4-6-13(12)15/h3-6,8-10H,7H2,1-2H3
InChIKeyWCHYDNPNLVJHAU-UHFFFAOYSA-N
MW229.28 g/mol
LogP3.14
Rot. Bonds3

About 1-(3-methylbutanoyl)indole-3-carbaldehyde

1-(3-methylbutanoyl)indole-3-carbaldehyde (PubChem CID 82115500) has the molecular formula C14H15NO2 and a molecular weight of 229.28 g/mol. Its IUPAC name is 1-(3-methylbutanoyl)indole-3-carbaldehyde.

Molecular Properties

Compound Name1-(3-methylbutanoyl)indole-3-carbaldehyde
PubChem CID82115500
Molecular FormulaC14H15NO2
Molecular Weight229.28 g/mol
Exact Mass229.11
IUPAC Name1-(3-methylbutanoyl)indole-3-carbaldehyde
SMILESCC(C)CC(=O)n1cc(C=O)c2ccccc21
InChIInChI=1S/C14H15NO2/c1-10(2)7-14(17)15-8-11(9-16)12-5-3-4-6-13(12)15/h3-6,8-10H,7H2,1-2H3
InChIKeyWCHYDNPNLVJHAU-UHFFFAOYSA-N
XLogP3.14
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-methylbutanoyl)indole-3-carbaldehyde?
The IUPAC name of 1-(3-methylbutanoyl)indole-3-carbaldehyde (CID 82115500) is 1-(3-methylbutanoyl)indole-3-carbaldehyde.
What is the SMILES notation for 1-(3-methylbutanoyl)indole-3-carbaldehyde?
The canonical SMILES for 1-(3-methylbutanoyl)indole-3-carbaldehyde is CC(C)CC(=O)n1cc(C=O)c2ccccc21.
What is the InChIKey of 1-(3-methylbutanoyl)indole-3-carbaldehyde?
The InChIKey is WCHYDNPNLVJHAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2/c1-10(2)7-14(17)15-8-11(9-16)12-5-3-4-6-13(12)15/h3-6,8-10H,7H2,1-2H3.
What are the key properties of 1-(3-methylbutanoyl)indole-3-carbaldehyde?
1-(3-methylbutanoyl)indole-3-carbaldehyde has a molecular weight of 229.28 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbutanoyl)indole-3-carbaldehyde is sourced from PubChem (CID 82115500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).