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

C15H17NO2 — CID 91690165

IUPAC2-methyl-1-(3-methylbutanoyl)indole-3-carbaldehyde
SMILESCc1c(C=O)c2ccccc2n1C(=O)CC(C)C
InChIInChI=1S/C15H17NO2/c1-10(2)8-15(18)16-11(3)13(9-17)12-6-4-5-7-14(12)16/h4-7,9-10H,8H2,1-3H3
InChIKeyZUPLWGHTKAIOKG-UHFFFAOYSA-N
MW243.31 g/mol
LogP3.45
Rot. Bonds3

About 2-methyl-1-(3-methylbutanoyl)indole-3-carbaldehyde

2-methyl-1-(3-methylbutanoyl)indole-3-carbaldehyde (PubChem CID 91690165) has the molecular formula C15H17NO2 and a molecular weight of 243.31 g/mol. Its IUPAC name is 2-methyl-1-(3-methylbutanoyl)indole-3-carbaldehyde.

Molecular Properties

Compound Name2-methyl-1-(3-methylbutanoyl)indole-3-carbaldehyde
PubChem CID91690165
Molecular FormulaC15H17NO2
Molecular Weight243.31 g/mol
Exact Mass243.13
IUPAC Name2-methyl-1-(3-methylbutanoyl)indole-3-carbaldehyde
SMILESCc1c(C=O)c2ccccc2n1C(=O)CC(C)C
InChIInChI=1S/C15H17NO2/c1-10(2)8-15(18)16-11(3)13(9-17)12-6-4-5-7-14(12)16/h4-7,9-10H,8H2,1-3H3
InChIKeyZUPLWGHTKAIOKG-UHFFFAOYSA-N
XLogP3.45
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 53.45
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 2-methyl-1-(3-methylbutanoyl)indole-3-carbaldehyde?
The IUPAC name of 2-methyl-1-(3-methylbutanoyl)indole-3-carbaldehyde (CID 91690165) is 2-methyl-1-(3-methylbutanoyl)indole-3-carbaldehyde.
What is the SMILES notation for 2-methyl-1-(3-methylbutanoyl)indole-3-carbaldehyde?
The canonical SMILES for 2-methyl-1-(3-methylbutanoyl)indole-3-carbaldehyde is Cc1c(C=O)c2ccccc2n1C(=O)CC(C)C.
What is the InChIKey of 2-methyl-1-(3-methylbutanoyl)indole-3-carbaldehyde?
The InChIKey is ZUPLWGHTKAIOKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2/c1-10(2)8-15(18)16-11(3)13(9-17)12-6-4-5-7-14(12)16/h4-7,9-10H,8H2,1-3H3.
What are the key properties of 2-methyl-1-(3-methylbutanoyl)indole-3-carbaldehyde?
2-methyl-1-(3-methylbutanoyl)indole-3-carbaldehyde has a molecular weight of 243.31 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(3-methylbutanoyl)indole-3-carbaldehyde is sourced from PubChem (CID 91690165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).