4-(4-cyano-1H-indol-3-yl)-2,2-dimethyl-4-oxobutanoic acid

C15H14N2O3 — CID 107918746

IUPAC4-(4-cyano-1H-indol-3-yl)-2,2-dimethyl-4-oxobutanoic acid
SMILESCC(C)(CC(=O)c1c[nH]c2cccc(C#N)c12)C(=O)O
InChIInChI=1S/C15H14N2O3/c1-15(2,14(19)20)6-12(18)10-8-17-11-5-3-4-9(7-16)13(10)11/h3-5,8,17H,6H2,1-2H3,(H,19,20)
InChIKeyQBWIELLQTYBNHR-UHFFFAOYSA-N
MW270.29 g/mol
LogP2.72
Rot. Bonds4

About 4-(4-cyano-1H-indol-3-yl)-2,2-dimethyl-4-oxobutanoic acid

4-(4-cyano-1H-indol-3-yl)-2,2-dimethyl-4-oxobutanoic acid (PubChem CID 107918746) has the molecular formula C15H14N2O3 and a molecular weight of 270.29 g/mol. Its IUPAC name is 4-(4-cyano-1H-indol-3-yl)-2,2-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(4-cyano-1H-indol-3-yl)-2,2-dimethyl-4-oxobutanoic acid
PubChem CID107918746
Molecular FormulaC15H14N2O3
Molecular Weight270.29 g/mol
Exact Mass270.10
IUPAC Name4-(4-cyano-1H-indol-3-yl)-2,2-dimethyl-4-oxobutanoic acid
SMILESCC(C)(CC(=O)c1c[nH]c2cccc(C#N)c12)C(=O)O
InChIInChI=1S/C15H14N2O3/c1-15(2,14(19)20)6-12(18)10-8-17-11-5-3-4-9(7-16)13(10)11/h3-5,8,17H,6H2,1-2H3,(H,19,20)
InChIKeyQBWIELLQTYBNHR-UHFFFAOYSA-N
XLogP2.72
TPSA93.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2,2-dimethylpropanoyl)-1H-indole-4-carbonitrile
CID 107918562
2-[2-(4-cyano-1H-indol-3-yl)-2-oxoethoxy]acetic acid
CID 107918751
3-(3-cyclopentylpropanoyl)-1H-indole-4-carbonitrile
CID 107918690
3-[2-(4-bromophenyl)acetyl]-1H-indole-4-carbonitrile
CID 107918738
3-(2-methylbenzoyl)-1H-indole-4-carbonitrile
CID 107918715
3-(1-methylcyclopentanecarbonyl)-1H-indole-4-carbonitrile
CID 107918637
3-[3-(2,2-difluoroethoxy)propanoyl]-1H-indole-4-carbonitrile
CID 107918644
3-(2,5-dimethylfuran-3-carbonyl)-1H-indole-4-carbonitrile
CID 107918683
3-(2-amino-5-methylbenzoyl)-1H-indole-4-carbonitrile
CID 107919633
3-(3-amino-4-methylbenzoyl)-1H-indole-4-carbonitrile
CID 107919650
3-(5-chloro-2-fluorobenzoyl)-1H-indole-4-carbonitrile
CID 107918718
3-(3-chloro-2-fluorobenzoyl)-1H-indole-4-carbonitrile
CID 107918692

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyano-1H-indol-3-yl)-2,2-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-(4-cyano-1H-indol-3-yl)-2,2-dimethyl-4-oxobutanoic acid (CID 107918746) is 4-(4-cyano-1H-indol-3-yl)-2,2-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-(4-cyano-1H-indol-3-yl)-2,2-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-(4-cyano-1H-indol-3-yl)-2,2-dimethyl-4-oxobutanoic acid is CC(C)(CC(=O)c1c[nH]c2cccc(C#N)c12)C(=O)O.
What is the InChIKey of 4-(4-cyano-1H-indol-3-yl)-2,2-dimethyl-4-oxobutanoic acid?
The InChIKey is QBWIELLQTYBNHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O3/c1-15(2,14(19)20)6-12(18)10-8-17-11-5-3-4-9(7-16)13(10)11/h3-5,8,17H,6H2,1-2H3,(H,19,20).
What are the key properties of 4-(4-cyano-1H-indol-3-yl)-2,2-dimethyl-4-oxobutanoic acid?
4-(4-cyano-1H-indol-3-yl)-2,2-dimethyl-4-oxobutanoic acid has a molecular weight of 270.29 g/mol, XLogP of 2.72, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyano-1H-indol-3-yl)-2,2-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 107918746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).